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CAS 881995-70-6

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Also known as: 881995-70-6, Methyl (z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate, Schembl742800, Schembl2861837, Amy10656, Zinc95496246

Molecular Formula

C₁₁H₁₀F₃NO₂

Molecular Weight

245.20 g/mol

InChI Key

XKJLQAJESSUVAA-DAXSKMNVSA-N

CAS 881995-70-6

1 2D Structure

CAS 881995-70-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate

2.1.2 InChI

InChI=1S/C11H10F3NO2/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3-5H,2,15H2,1H3/b7-4-

2.1.3 InChI Key

XKJLQAJESSUVAA-DAXSKMNVSA-N

2.1.4 Canonical SMILES

COC(=O)C=C(CC1=CC(=C(C=C1F)F)F)N

2.1.5 Isomeric SMILES

COC(=O)/C=C(/CC1=CC(=C(C=C1F)F)F)\N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 881995-70-6

2. Methyl (z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate

3. Schembl742800

4. Schembl2861837

5. Amy10656

6. Zinc95496246

7. Akos030525017

8. Cs-0165434

9. (z)-methyl3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate

10. Methyl(z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate

11. (z)-methyl-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate

12. (z)-3-amino-4-(2,4,5-trifluorophenyl)-2-butenoic Acid Methyl Ester

13. (z)-methyl 3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate? (sitagliptin Impurity Pound(c)

14. 1402237-72-2

2.3 Create Date

2011-01-03

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₀F₃NO₂
Molecular Weight	245.20 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	52.3
Heavy Atom Count	17
Formal Charge	0
Complexity	309
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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