3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile

C21H13F3N2O — CID 2737979

IUPAC3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)c2c([nH]c1=O)CCc1ccccc1-2
InChIInChI=1S/C21H13F3N2O/c22-21(23,24)14-8-5-13(6-9-14)18-16(11-25)20(27)26-17-10-7-12-3-1-2-4-15(12)19(17)18/h1-6,8-9H,7,10H2,(H,26,27)
InChIKeyNFRATQXGVCFSFC-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.70
Rot. Bonds1

About 3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile

3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile (PubChem CID 2737979) has the molecular formula C21H13F3N2O and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile.

Molecular Properties

Compound Name3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile
PubChem CID2737979
Molecular FormulaC21H13F3N2O
Molecular Weight366.34 g/mol
Exact Mass366.10
IUPAC Name3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)c2c([nH]c1=O)CCc1ccccc1-2
InChIInChI=1S/C21H13F3N2O/c22-21(23,24)14-8-5-13(6-9-14)18-16(11-25)20(27)26-17-10-7-12-3-1-2-4-15(12)19(17)18/h1-6,8-9H,7,10H2,(H,26,27)
InChIKeyNFRATQXGVCFSFC-UHFFFAOYSA-N
XLogP4.70
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-2-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]-1H-pyridine-3-carbonitrile
CID 168585170
2-oxo-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 53256598
4-(4-chlorophenyl)-2-oxo-1,5-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 13005069
3-amino-1-(4-fluorophenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile
CID 102084665
3-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-9H-indeno[2,1-c]pyridine-4-carbonitrile
CID 122224733
4-(4-methylphenyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
CID 82087393
7-[4-(trifluoromethyl)phenyl]-2,3-dihydroisoindol-1-one
CID 15315314
2-amino-4-[2-(benzenesulfonyl)-5-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394074
4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile
CID 74223307
4-(4-fluorophenyl)-6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 118589308
2-methyl-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 14269650
2-oxo-6-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 19656842

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile?
The IUPAC name of 3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile (CID 2737979) is 3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile.
What is the SMILES notation for 3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile?
The canonical SMILES for 3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile is N#Cc1c(-c2ccc(C(F)(F)F)cc2)c2c([nH]c1=O)CCc1ccccc1-2.
What is the InChIKey of 3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile?
The InChIKey is NFRATQXGVCFSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O/c22-21(23,24)14-8-5-13(6-9-14)18-16(11-25)20(27)26-17-10-7-12-3-1-2-4-15(12)19(17)18/h1-6,8-9H,7,10H2,(H,26,27).
What are the key properties of 3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile?
3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile has a molecular weight of 366.34 g/mol, XLogP of 4.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[f]quinoline-2-carbonitrile is sourced from PubChem (CID 2737979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).