8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile

C17H8ClF3N2O — CID 69407025

IUPAC8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile
SMILESN#Cc1c[nH]c2c(Cc3ccc(Cl)cc3F)c(F)c(F)cc2c1=O
InChIInChI=1S/C17H8ClF3N2O/c18-10-2-1-8(13(19)4-10)3-11-15(21)14(20)5-12-16(11)23-7-9(6-22)17(12)24/h1-2,4-5,7H,3H2,(H,23,24)
InChIKeyJCXGMDRKMRDMOL-UHFFFAOYSA-N
MW348.71 g/mol
LogP4.06
Rot. Bonds2

About 8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile

8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile (PubChem CID 69407025) has the molecular formula C17H8ClF3N2O and a molecular weight of 348.71 g/mol. Its IUPAC name is 8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile
PubChem CID69407025
Molecular FormulaC17H8ClF3N2O
Molecular Weight348.71 g/mol
Exact Mass348.03
IUPAC Name8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile
SMILESN#Cc1c[nH]c2c(Cc3ccc(Cl)cc3F)c(F)c(F)cc2c1=O
InChIInChI=1S/C17H8ClF3N2O/c18-10-2-1-8(13(19)4-10)3-11-15(21)14(20)5-12-16(11)23-7-9(6-22)17(12)24/h1-2,4-5,7H,3H2,(H,23,24)
InChIKeyJCXGMDRKMRDMOL-UHFFFAOYSA-N
XLogP4.06
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.71
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile?
The IUPAC name of 8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile (CID 69407025) is 8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile?
The canonical SMILES for 8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile is N#Cc1c[nH]c2c(Cc3ccc(Cl)cc3F)c(F)c(F)cc2c1=O.
What is the InChIKey of 8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile?
The InChIKey is JCXGMDRKMRDMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF3N2O/c18-10-2-1-8(13(19)4-10)3-11-15(21)14(20)5-12-16(11)23-7-9(6-22)17(12)24/h1-2,4-5,7H,3H2,(H,23,24).
What are the key properties of 8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile?
8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile has a molecular weight of 348.71 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chloro-2-fluorophenyl)methyl]-6,7-difluoro-4-oxo-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 69407025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).