5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile

C12H8ClF3N2 — CID 15191073

IUPAC5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile
SMILESN#CC1CC(C(F)(F)F)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClF3N2/c13-9-3-1-7(2-4-9)11-8(6-17)5-10(18-11)12(14,15)16/h1-4,8,10H,5H2
InChIKeyBKKAQDZOEMTFOD-UHFFFAOYSA-N
MW272.66 g/mol
LogP3.60
Rot. Bonds1

About 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile

5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile (PubChem CID 15191073) has the molecular formula C12H8ClF3N2 and a molecular weight of 272.66 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile
PubChem CID15191073
Molecular FormulaC12H8ClF3N2
Molecular Weight272.66 g/mol
Exact Mass272.03
IUPAC Name5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile
SMILESN#CC1CC(C(F)(F)F)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClF3N2/c13-9-3-1-7(2-4-9)11-8(6-17)5-10(18-11)12(14,15)16/h1-4,8,10H,5H2
InChIKeyBKKAQDZOEMTFOD-UHFFFAOYSA-N
XLogP3.60
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.66
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-Chlorophenyl)-3,4-dihydro-2H-pyrrole
CID 11019446
3-(4-chlorophenyl)-2-(trifluoromethyl)-2H-azirine
CID 122231187
4-(4-Chlorophenyl)-2,3-bis(trifluoromethyl)pyrrole-2-carbonitrile
CID 20060347
5-(4-chlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 71607948
3-(4-Chlorophenyl)-4-ethyl-4-fluoro-5-methyl-2,3-dihydropyrrole
CID 89532128
2-(4-Chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile
CID 139759859
5-(4-chlorophenyl)-2-[(3E,7Z)-9-fluoronona-1,3,7-trien-4-yl]-3,4-dihydro-2H-pyrrole
CID 142175426
3-Chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
CID 142635328
1-(4-chlorophenyl)-5,5-difluoro-N-(2-methylbuta-2,3-dienyl)hexan-1-imine
CID 146479327
5-(3-chloro-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole
CID 146633927
(2S)-5-(3-chloro-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole
CID 146634232
5-(3,5-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 151141890

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile (CID 15191073) is 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile is N#CC1CC(C(F)(F)F)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile?
The InChIKey is BKKAQDZOEMTFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2/c13-9-3-1-7(2-4-9)11-8(6-17)5-10(18-11)12(14,15)16/h1-4,8,10H,5H2.
What are the key properties of 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile?
5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile has a molecular weight of 272.66 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile is sourced from PubChem (CID 15191073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).