CAS 127199-27-3

1 2D Structure

CAS 127199-27-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

2.1.2 InChI

InChI=1S/C13H7ClF3NO3/c14-9-10(17)7(16)1-4-11(9)18(8-2-6(8)15)3-5(12(4)19)13(20)21/h1,3,6,8H,2H2,(H,20,21)/t6-,8+/m0/s1

2.1.3 InChI Key

HYNVUCYYHOBXLB-POYBYMJQSA-N

2.1.4 Canonical SMILES

C1C(C1F)N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)F)F)C(=O)O

2.1.5 Isomeric SMILES

C1[C@H]([C@H]1F)N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)F)F)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 127199-27-3

2. 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid

3. 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic Acid

4. 3-quinolinecarboxylic Acid, 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-

5. 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid

6. Schembl500581

7. Ampd00255

8. Dtxsid50440139

9. Mfcd23701744

10. Zinc38882627

11. Akos016012124

12. Am85537

13. Ds-2831

14. 8-chloro-6,7-difluoro-1-((1r,2s)-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylicacid

15. Cs-0157870

16. C72132

17. A854851

18. 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₇ClF₃NO₃
Molecular Weight	317.65 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	317.0066553 g/mol
Monoisotopic Mass	317.0066553 g/mol
Topological Polar Surface Area	57.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	529
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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