7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile

C18H9ClF4N2O — CID 69405349

IUPAC7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile
SMILESN#Cc1c[nH]c2c(Cc3ccc(C(F)(F)F)cc3)c(Cl)c(F)cc2c1=O
InChIInChI=1S/C18H9ClF4N2O/c19-15-12(5-9-1-3-11(4-2-9)18(21,22)23)16-13(6-14(15)20)17(26)10(7-24)8-25-16/h1-4,6,8H,5H2,(H,25,26)
InChIKeyKRIQIPPTTRCTKS-UHFFFAOYSA-N
MW380.73 g/mol
LogP4.80
Rot. Bonds2

About 7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile

7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile (PubChem CID 69405349) has the molecular formula C18H9ClF4N2O and a molecular weight of 380.73 g/mol. Its IUPAC name is 7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile
PubChem CID69405349
Molecular FormulaC18H9ClF4N2O
Molecular Weight380.73 g/mol
Exact Mass380.03
IUPAC Name7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile
SMILESN#Cc1c[nH]c2c(Cc3ccc(C(F)(F)F)cc3)c(Cl)c(F)cc2c1=O
InChIInChI=1S/C18H9ClF4N2O/c19-15-12(5-9-1-3-11(4-2-9)18(21,22)23)16-13(6-14(15)20)17(26)10(7-24)8-25-16/h1-4,6,8H,5H2,(H,25,26)
InChIKeyKRIQIPPTTRCTKS-UHFFFAOYSA-N
XLogP4.80
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.73
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile?
The IUPAC name of 7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile (CID 69405349) is 7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile?
The canonical SMILES for 7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile is N#Cc1c[nH]c2c(Cc3ccc(C(F)(F)F)cc3)c(Cl)c(F)cc2c1=O.
What is the InChIKey of 7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile?
The InChIKey is KRIQIPPTTRCTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF4N2O/c19-15-12(5-9-1-3-11(4-2-9)18(21,22)23)16-13(6-14(15)20)17(26)10(7-24)8-25-16/h1-4,6,8H,5H2,(H,25,26).
What are the key properties of 7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile?
7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile has a molecular weight of 380.73 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-4-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 69405349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).