3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile

C14H8ClF3N2O — CID 102665732

IUPAC3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(C(F)(F)F)cccc2=O)c(Cl)c1
InChIInChI=1S/C14H8ClF3N2O/c15-11-6-9(7-19)4-5-10(11)8-20-12(14(16,17)18)2-1-3-13(20)21/h1-6H,8H2
InChIKeyFJFFXABFZAXLRQ-UHFFFAOYSA-N
MW312.68 g/mol
LogP3.44
Rot. Bonds2

About 3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile

3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile (PubChem CID 102665732) has the molecular formula C14H8ClF3N2O and a molecular weight of 312.68 g/mol. Its IUPAC name is 3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile
PubChem CID102665732
Molecular FormulaC14H8ClF3N2O
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Name3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(C(F)(F)F)cccc2=O)c(Cl)c1
InChIInChI=1S/C14H8ClF3N2O/c15-11-6-9(7-19)4-5-10(11)8-20-12(14(16,17)18)2-1-3-13(20)21/h1-6H,8H2
InChIKeyFJFFXABFZAXLRQ-UHFFFAOYSA-N
XLogP3.44
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(aminomethyl)-2-chlorophenyl]methyl]-6-(trifluoromethyl)pyridin-2-one
CID 102663327
3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile
CID 102670379
3-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]furan-2-carboxylic acid
CID 81319021
1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319537
3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 102668644
3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile
CID 102670424
3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile
CID 102665719
3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 102665681
4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-3-fluorobenzonitrile
CID 103612048
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441
3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
CID 102665268

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile (CID 102665732) is 3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile is N#Cc1ccc(Cn2c(C(F)(F)F)cccc2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile?
The InChIKey is FJFFXABFZAXLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O/c15-11-6-9(7-19)4-5-10(11)8-20-12(14(16,17)18)2-1-3-13(20)21/h1-6H,8H2.
What are the key properties of 3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile?
3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile has a molecular weight of 312.68 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 102665732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).