2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile

C7H5F3N2O — CID 87892552

IUPAC2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESN#CC1C(=O)NC=CC1C(F)(F)F
InChIInChI=1S/C7H5F3N2O/c8-7(9,10)5-1-2-12-6(13)4(5)3-11/h1-2,4-5H,(H,12,13)
InChIKeyQOTTVYFAQFRZEO-UHFFFAOYSA-N
MW190.12 g/mol
LogP0.95
Rot. Bonds

About 2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile

2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile (PubChem CID 87892552) has the molecular formula C7H5F3N2O and a molecular weight of 190.12 g/mol. Its IUPAC name is 2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile
PubChem CID87892552
Molecular FormulaC7H5F3N2O
Molecular Weight190.12 g/mol
Exact Mass190.04
IUPAC Name2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESN#CC1C(=O)NC=CC1C(F)(F)F
InChIInChI=1S/C7H5F3N2O/c8-7(9,10)5-1-2-12-6(13)4(5)3-11/h1-2,4-5H,(H,12,13)
InChIKeyQOTTVYFAQFRZEO-UHFFFAOYSA-N
XLogP0.95
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(trifluoromethyl)-3a,4-dihydro-1H-indole
CID 146494442
5-acetyl-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 71501099
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile
CID 156600151
4-(2-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 22621516
6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
CID 162559199
6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile
CID 12631345
2-(3-cyano-1,3-dihydropyrrol-2-ylidene)propanedinitrile
CID 139655139
4,5-dimethyl-3,6-dioxocyclohex-4-ene-1,2-dicarbonitrile
CID 142115168
3,4-bis(trifluoromethyl)pyrrolidine-2,5-dione;zinc
CID 175254452
[2-[4-(2-cyanato-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] cyanate
CID 88520894
3,3a,5,7a-tetrahydro-1H-furo[3,4-c]pyridin-4-one
CID 90047771
(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 744487

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile (CID 87892552) is 2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile is N#CC1C(=O)NC=CC1C(F)(F)F.
What is the InChIKey of 2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile?
The InChIKey is QOTTVYFAQFRZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O/c8-7(9,10)5-1-2-12-6(13)4(5)3-11/h1-2,4-5H,(H,12,13).
What are the key properties of 2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile?
2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile has a molecular weight of 190.12 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 87892552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).