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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Also known as: 787-87-1, Acetamide, n-[4-(2,5-dioxo-4-oxazolidinyl)butyl]-2,2,2-trifluoro-, Acetamide,n-[4-(2,5-dioxo-4-oxazolidinyl)butyl]-2,2,2-trifluoro-, Lys(tfa)-nca, N-[4-(2,5-dioxo-4-oxazolidinyl)butyl]-2,2,2-trifluoroacetamide, Cerapp_40346

Molecular Formula

C₉H₁₁F₃N₂O₄

Molecular Weight

268.19 g/mol

InChI Key

KWNIHCJDDYRQFW-UHFFFAOYSA-N

1 2D Structure

Lys(Tfa)-NCA

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]-2,2,2-trifluoroacetamide

2.1.2 InChI

InChI=1S/C9H11F3N2O4/c10-9(11,12)7(16)13-4-2-1-3-5-6(15)18-8(17)14-5/h5H,1-4H2,(H,13,16)(H,14,17)

2.1.3 InChI Key

KWNIHCJDDYRQFW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CCNC(=O)C(F)(F)F)CC1C(=O)OC(=O)N1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 787-87-1

2. Acetamide, N-[4-(2,5-dioxo-4-oxazolidinyl)butyl]-2,2,2-trifluoro-

3. Acetamide,n-[4-(2,5-dioxo-4-oxazolidinyl)butyl]-2,2,2-trifluoro-

4. Lys(tfa)-nca

5. N-[4-(2,5-dioxo-4-oxazolidinyl)butyl]-2,2,2-trifluoroacetamide

6. Cerapp_40346

7. Schembl4416059

8. Dtxsid80866085

9. Dtxsid90554380

10. Act12042

11. Ft-0675513

12. Ft-0698979

13. A851327

14. 4-[4-(trifluoroacetylamino)butyl]oxazolidine-2,5-dione

15. N-[4-(2,5-dioxooxazolidin-4-yl)butyl]-2,2,2-trifluoracetamide

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₁F₃N₂O₄
Molecular Weight	268.19 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	268.06709132 g/mol
Monoisotopic Mass	268.06709132 g/mol
Topological Polar Surface Area	84.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	356
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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