3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

C12H5Cl2F3N2 — CID 142635328

IUPAC3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESN#CC1(Cl)C=C(C(F)(F)F)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C12H5Cl2F3N2/c13-8-3-1-7(2-4-8)10-11(14,6-18)5-9(19-10)12(15,16)17/h1-5H
InChIKeyAXAXZRPHOHNGIX-UHFFFAOYSA-N
MW305.09 g/mol
LogP4.09
Rot. Bonds1

About 3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 142635328) has the molecular formula C12H5Cl2F3N2 and a molecular weight of 305.09 g/mol. Its IUPAC name is 3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID142635328
Molecular FormulaC12H5Cl2F3N2
Molecular Weight305.09 g/mol
Exact Mass303.98
IUPAC Name3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESN#CC1(Cl)C=C(C(F)(F)F)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C12H5Cl2F3N2/c13-8-3-1-7(2-4-8)10-11(14,6-18)5-9(19-10)12(15,16)17/h1-5H
InChIKeyAXAXZRPHOHNGIX-UHFFFAOYSA-N
XLogP4.09
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.09
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,3-Bis(4-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)pyrrole
CID 12831598
5-(4-chlorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-4-carbonitrile
CID 15191073
4-(4-Chlorophenyl)-2,3-bis(trifluoromethyl)pyrrole-2-carbonitrile
CID 20060347
3-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
CID 21663275
3-(4-Chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
CID 67915065
2-(3-Chlorophenyl)-4-methyl-6-(trifluoromethyl)-3,4-dihydropyridine-3-carbonitrile
CID 89441699
3-(4-Chloro-3-fluorophenyl)-3-iminopropanenitrile
CID 91376209
5-(4-Chlorophenyl)-2-(trifluoromethyl)pyrrole-2-carbonitrile
CID 153887640
4-chloro-N-(3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl)benzenecarboximidoyl chloride
CID 12689506
5-(4-chlorophenyl)-4,4-difluoro-2-methylidene-3H-pyrrole
CID 25215621
1,1-bis(4-chlorophenyl)-N-(trifluoromethyl)methanimine
CID 122210367
3,5-Bis(4-chlorophenyl)-4,4-difluoro-4H-pyrazole
CID 122232619

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of 3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (CID 142635328) is 3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is N#CC1(Cl)C=C(C(F)(F)F)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is AXAXZRPHOHNGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2F3N2/c13-8-3-1-7(2-4-8)10-11(14,6-18)5-9(19-10)12(15,16)17/h1-5H.
What are the key properties of 3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 305.09 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 142635328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).