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

C12H6ClF3N2 — CID 67915065

IUPAC3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESN#CC1(c2ccc(Cl)cc2)C=NC(C(F)(F)F)=C1
InChIInChI=1S/C12H6ClF3N2/c13-9-3-1-8(2-4-9)11(6-17)5-10(18-7-11)12(14,15)16/h1-5,7H
InChIKeySMHILPLLUJYPFX-UHFFFAOYSA-N
MW270.64 g/mol
LogP3.63
Rot. Bonds1

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

3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 67915065) has the molecular formula C12H6ClF3N2 and a molecular weight of 270.64 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID67915065
Molecular FormulaC12H6ClF3N2
Molecular Weight270.64 g/mol
Exact Mass270.02
IUPAC Name3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESN#CC1(c2ccc(Cl)cc2)C=NC(C(F)(F)F)=C1
InChIInChI=1S/C12H6ClF3N2/c13-9-3-1-8(2-4-9)11(6-17)5-10(18-7-11)12(14,15)16/h1-5,7H
InChIKeySMHILPLLUJYPFX-UHFFFAOYSA-N
XLogP3.63
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (CID 67915065) is 3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is N#CC1(c2ccc(Cl)cc2)C=NC(C(F)(F)F)=C1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is SMHILPLLUJYPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2/c13-9-3-1-8(2-4-9)11(6-17)5-10(18-7-11)12(14,15)16/h1-5,7H.
What are the key properties of 3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 270.64 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 67915065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).