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CAS 132812-72-7

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CHEMISTRY

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Also known as: 132812-72-7, 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1h-cycloocta[b]pyridin-2-one, 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta-[b]pyridin-2(1h)-one, Dtxsid90567071, Bcp06165, Zinc22007112

Molecular Formula

C₁₇H₁₈FNO

Molecular Weight

271.33 g/mol

InChI Key

NHKNCECTTVQJJR-UHFFFAOYSA-N

CAS 132812-72-7

1 2D Structure

CAS 132812-72-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one

2.1.2 InChI

InChI=1S/C17H18FNO/c18-13-9-7-12(8-10-13)15-11-17(20)19-16-6-4-2-1-3-5-14(15)16/h7-11H,1-6H2,(H,19,20)

2.1.3 InChI Key

NHKNCECTTVQJJR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCCC2=C(CC1)C(=CC(=O)N2)C3=CC=C(C=C3)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 132812-72-7

2. 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1h-cycloocta[b]pyridin-2-one

3. 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta-[b]pyridin-2(1h)-one

4. Dtxsid90567071

5. Bcp06165

6. Zinc22007112

7. Akos015907068

8. Db-122994

9. Ft-0668683

10. D88050

11. A888253

12. 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-2(1h)-one

13. 4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-1h-cycloocta[b]pyridin-2-one

14. 4-(4-fluorophenyl)-1h,2h,5h,6h,7h,8h,9h,10h-cycloocta[b]pyridin-2-one

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₈FNO
Molecular Weight	271.33 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	271.137242360 g/mol
Monoisotopic Mass	271.137242360 g/mol
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	444
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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