2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile

C13H5ClF6N2 — CID 11024245

IUPAC2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C13H5ClF6N2/c14-7-3-1-6(2-4-7)10-8(5-21)9(12(15,16)17)11(22-10)13(18,19)20/h1-4,22H
InChIKeyCZGAFRIOZMOEKK-UHFFFAOYSA-N
MW338.64 g/mol
LogP5.24
Rot. Bonds1

About 2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile

2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile (PubChem CID 11024245) has the molecular formula C13H5ClF6N2 and a molecular weight of 338.64 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile
PubChem CID11024245
Molecular FormulaC13H5ClF6N2
Molecular Weight338.64 g/mol
Exact Mass338.00
IUPAC Name2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C13H5ClF6N2/c14-7-3-1-6(2-4-7)10-8(5-21)9(12(15,16)17)11(22-10)13(18,19)20/h1-4,22H
InChIKeyCZGAFRIOZMOEKK-UHFFFAOYSA-N
XLogP5.24
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.64
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile (CID 11024245) is 2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is CZGAFRIOZMOEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF6N2/c14-7-3-1-6(2-4-7)10-8(5-21)9(12(15,16)17)11(22-10)13(18,19)20/h1-4,22H.
What are the key properties of 2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 338.64 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 11024245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).