1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile

C18H11F3N2 — CID 140991511

IUPAC1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H11F3N2/c19-18(20,21)16-12-23(14-9-5-2-6-10-14)17(15(16)11-22)13-7-3-1-4-8-13/h1-10,12H
InChIKeyKVAIRIOSENOBQH-UHFFFAOYSA-N
MW312.29 g/mol
LogP5.03
Rot. Bonds2

About 1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile

1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 140991511) has the molecular formula C18H11F3N2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID140991511
Molecular FormulaC18H11F3N2
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H11F3N2/c19-18(20,21)16-12-23(14-9-5-2-6-10-14)17(15(16)11-22)13-7-3-1-4-8-13/h1-10,12H
InChIKeyKVAIRIOSENOBQH-UHFFFAOYSA-N
XLogP5.03
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.29
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-4-hydroxy-1-phenylpyrrole-3-carbonitrile
CID 141190979
2-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 133097394
2-phenyl-4-(trifluoromethyl)furan-3-carbonitrile
CID 12009333
5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 57364445
3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile
CID 89254564
1,2-diphenylimidazole-4-carbonitrile
CID 1234751
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole
CID 59125671
[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]cyanamide
CID 10913190
1,2-diphenylpyrrole-3,4-diamine
CID 67204973
1,4,5,6-tetraphenylpyrrolo[3,4-d]pyridazine
CID 141114308
2-methyl-1-phenyl-7-(trifluoromethyl)indole-3-carbonitrile
CID 71421585
2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile
CID 15300818

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of 1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile (CID 140991511) is 1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile is N#Cc1c(C(F)(F)F)cn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is KVAIRIOSENOBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2/c19-18(20,21)16-12-23(14-9-5-2-6-10-14)17(15(16)11-22)13-7-3-1-4-8-13/h1-10,12H.
What are the key properties of 1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile?
1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 312.29 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 140991511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).