3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid

C19H10F4N2O3 — CID 59025575

IUPAC3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid
SMILESN#Cc1cn(Cc2ccc(C(F)(F)F)cc2F)c2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C19H10F4N2O3/c20-15-6-13(19(21,22)23)3-1-11(15)8-25-9-12(7-24)17(26)14-5-10(18(27)28)2-4-16(14)25/h1-6,9H,8H2,(H,27,28)
InChIKeyPYFRQZSZXHVZSB-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.78
Rot. Bonds3

About 3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid

3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid (PubChem CID 59025575) has the molecular formula C19H10F4N2O3 and a molecular weight of 390.29 g/mol. Its IUPAC name is 3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid
PubChem CID59025575
Molecular FormulaC19H10F4N2O3
Molecular Weight390.29 g/mol
Exact Mass390.06
IUPAC Name3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid
SMILESN#Cc1cn(Cc2ccc(C(F)(F)F)cc2F)c2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C19H10F4N2O3/c20-15-6-13(19(21,22)23)3-1-11(15)8-25-9-12(7-24)17(26)14-5-10(18(27)28)2-4-16(14)25/h1-6,9H,8H2,(H,27,28)
InChIKeyPYFRQZSZXHVZSB-UHFFFAOYSA-N
XLogP3.78
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid?
The IUPAC name of 3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid (CID 59025575) is 3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid.
What is the SMILES notation for 3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid?
The canonical SMILES for 3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid is N#Cc1cn(Cc2ccc(C(F)(F)F)cc2F)c2ccc(C(=O)O)cc2c1=O.
What is the InChIKey of 3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid?
The InChIKey is PYFRQZSZXHVZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F4N2O3/c20-15-6-13(19(21,22)23)3-1-11(15)8-25-9-12(7-24)17(26)14-5-10(18(27)28)2-4-16(14)25/h1-6,9H,8H2,(H,27,28).
What are the key properties of 3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid?
3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid has a molecular weight of 390.29 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-oxoquinoline-6-carboxylic acid is sourced from PubChem (CID 59025575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).