CAS 1620056-83-8

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Also known as: 1417983-10-8, 1620056-83-8, 2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0?,?]nona-1(6),8-dien-7-yl]acetic acid, Schembl14487345, Ss-5313, Cs-0146993

Molecular Formula

C₁₀H₇F₅N₂O₂

Molecular Weight

282.17 g/mol

InChI Key

KKEFPICWHXMILG-UHFFFAOYSA-N

1 2D Structure

CAS 1620056-83-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

2.1.2 InChI

InChI=1S/C10H7F5N2O2/c11-9(12)4-1-3(4)6-7(10(13,14)15)16-17(8(6)9)2-5(18)19/h3-4H,1-2H2,(H,18,19)

2.1.3 InChI Key

KKEFPICWHXMILG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2C1C(C3=C2C(=NN3CC(=O)O)C(F)(F)F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1417983-10-8

2. 1620056-83-8

3. 2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0?,?]nona-1(6),8-dien-7-yl]acetic Acid

4. Schembl14487345

5. Ss-5313

6. Cs-0146993

7. 2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0(2),?]nona-1(6),8-dien-7-yl]acetic Acid

8. 2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic Acid

2.3 Create Date

2013-03-21

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₇F₅N₂O₂
Molecular Weight	282.17 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	55.1
Heavy Atom Count	19
Formal Charge	0
Complexity	427
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1