6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

C14H7F6NO3 — CID 18664094

IUPAC6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2C[C@@H]2F)c2c(C(F)(F)F)c(F)c(F)cc2c1=O
InChIInChI=1S/C14H7F6NO3/c15-6-2-8(6)21-3-5(13(23)24)12(22)4-1-7(16)10(17)9(11(4)21)14(18,19)20/h1,3,6,8H,2H2,(H,23,24)/t6-,8+/m0/s1
InChIKeyIAAPKODZNGWDKN-POYBYMJQSA-N
MW351.20 g/mol
LogP3.28
Rot. Bonds2

About 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 18664094) has the molecular formula C14H7F6NO3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID18664094
Molecular FormulaC14H7F6NO3
Molecular Weight351.20 g/mol
Exact Mass351.03
IUPAC Name6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2C[C@@H]2F)c2c(C(F)(F)F)c(F)c(F)cc2c1=O
InChIInChI=1S/C14H7F6NO3/c15-6-2-8(6)21-3-5(13(23)24)12(22)4-1-7(16)10(17)9(11(4)21)14(18,19)20/h1,3,6,8H,2H2,(H,23,24)/t6-,8+/m0/s1
InChIKeyIAAPKODZNGWDKN-POYBYMJQSA-N
XLogP3.28
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid with MolForge

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Related Compounds

8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 142660303
8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 22866889
[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70143646
7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722
7-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 174404376
ethyl 6,7-difluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114932
ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114933
7-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 23507775
difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 12993653
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 68546781
8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 54361192
7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-5-hydroxy-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 67271541

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 18664094) is 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is O=C(O)c1cn([C@@H]2C[C@@H]2F)c2c(C(F)(F)F)c(F)c(F)cc2c1=O.
What is the InChIKey of 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is IAAPKODZNGWDKN-POYBYMJQSA-N. The full InChI is InChI=1S/C14H7F6NO3/c15-6-2-8(6)21-3-5(13(23)24)12(22)4-1-7(16)10(17)9(11(4)21)14(18,19)20/h1,3,6,8H,2H2,(H,23,24)/t6-,8+/m0/s1.
What are the key properties of 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 351.20 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 18664094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).