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Chemistry

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Also known as: Nu-9, Akv9, Ssz5c8u4kq, Akv-9, Chembl2089305, Schembl12676303

Molecular Formula

C₁₆H₁₄F₆O₃

Molecular Weight

368.27 g/mol

InChI Key

FVEVQUBFQXFSNY-QMMMGPOBSA-N

FDA UNII

SSZ5C8U4KQ

1 2D Structure

AKV9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione

2.1.2 InChI

InChI=1S/C16H14F6O3/c1-8(9-2-12(23)7-13(24)3-9)25-14-5-10(15(17,18)19)4-11(6-14)16(20,21)22/h4-6,8-9H,2-3,7H2,1H3/t8-/m0/s1

2.1.3 InChI Key

FVEVQUBFQXFSNY-QMMMGPOBSA-N

2.1.4 Canonical SMILES

CC(C1CC(=O)CC(=O)C1)OC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F

2.1.5 Isomeric SMILES

C[C@@H](C1CC(=O)CC(=O)C1)OC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

SSZ5C8U4KQ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Nu-9

2. Akv9

3. Ssz5c8u4kq

4. Akv-9

5. Chembl2089305

6. Schembl12676303

7. Fvevqubfqxfsny-qmmmgpobsa-n

8. 1,3-cyclohexanedione, 5-[(1s)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-

9. 5-[(1s)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-1,3-cyclohexanedione

10. 1307262-15-2

2.4 Create Date

2013-02-04

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄F₆O₃
Molecular Weight	368.27 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	43.4
Heavy Atom Count	25
Formal Charge	0
Complexity	475
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1