3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile

C14H9F3N2O — CID 2746452

IUPAC3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1
InChIInChI=1S/C14H9F3N2O/c15-14(16,17)12-4-5-13(20)19(9-12)8-11-3-1-2-10(6-11)7-18/h1-6,9H,8H2
InChIKeyZTKKBWYYGGKSDS-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.79
Rot. Bonds2

About 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile

3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile (PubChem CID 2746452) has the molecular formula C14H9F3N2O and a molecular weight of 278.23 g/mol. Its IUPAC name is 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile
PubChem CID2746452
Molecular FormulaC14H9F3N2O
Molecular Weight278.23 g/mol
Exact Mass278.07
IUPAC Name3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1
InChIInChI=1S/C14H9F3N2O/c15-14(16,17)12-4-5-13(20)19(9-12)8-11-3-1-2-10(6-11)7-18/h1-6,9H,8H2
InChIKeyZTKKBWYYGGKSDS-UHFFFAOYSA-N
XLogP2.79
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 561750
1-Benzyl-1,2-dihydropyridin-2-one
CID 244078
5-chloro-1-(2-fluorobenzyl)-2(1H)-pyridinone
CID 901046
N-methyl-2-oxo-1-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxamide
CID 1478472
1-Ethyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile
CID 1488311
1-[(3-Fluorophenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 3243885
1-Allyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-3-pyridinecarbonitrile
CID 3489042
N-methyl-6-oxo-1-[3-(trifluoromethyl)benzyl]-1,6-dihydro-3-pyridinecarboxamide
CID 3736463
6-oxo-N-[3-(trifluoromethyl)benzyl]-1,6-dihydropyridine-3-carboxamide
CID 2108324
1-(3,4-Difluorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxamide
CID 2764874
1-Methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-3-pyridinecarbonitrile
CID 3746304
N-Methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
CID 22660933

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile?
The IUPAC name of 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile (CID 2746452) is 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile is N#Cc1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1.
What is the InChIKey of 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile?
The InChIKey is ZTKKBWYYGGKSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O/c15-14(16,17)12-4-5-13(20)19(9-12)8-11-3-1-2-10(6-11)7-18/h1-6,9H,8H2.
What are the key properties of 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile?
3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile has a molecular weight of 278.23 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 2746452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).