4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile

C12H5BrClF3N2 — CID 150900481

IUPAC4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile
SMILESN#CC1(c2ccc(Cl)cc2)C=C(Br)C(C(F)(F)F)=N1
InChIInChI=1S/C12H5BrClF3N2/c13-9-5-11(6-18,19-10(9)12(15,16)17)7-1-3-8(14)4-2-7/h1-5H
InChIKeyKZXDHUROAUMWQE-UHFFFAOYSA-N
MW349.54 g/mol
LogP4.35
Rot. Bonds1

About 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile

4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile (PubChem CID 150900481) has the molecular formula C12H5BrClF3N2 and a molecular weight of 349.54 g/mol. Its IUPAC name is 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile
PubChem CID150900481
Molecular FormulaC12H5BrClF3N2
Molecular Weight349.54 g/mol
Exact Mass347.93
IUPAC Name4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile
SMILESN#CC1(c2ccc(Cl)cc2)C=C(Br)C(C(F)(F)F)=N1
InChIInChI=1S/C12H5BrClF3N2/c13-9-5-11(6-18,19-10(9)12(15,16)17)7-1-3-8(14)4-2-7/h1-5H
InChIKeyKZXDHUROAUMWQE-UHFFFAOYSA-N
XLogP4.35
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile?
The IUPAC name of 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile (CID 150900481) is 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile is N#CC1(c2ccc(Cl)cc2)C=C(Br)C(C(F)(F)F)=N1.
What is the InChIKey of 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile?
The InChIKey is KZXDHUROAUMWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrClF3N2/c13-9-5-11(6-18,19-10(9)12(15,16)17)7-1-3-8(14)4-2-7/h1-5H.
What are the key properties of 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile?
4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile has a molecular weight of 349.54 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 150900481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).