4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

C12H5BrF4N2 — CID 124928035

IUPAC4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)[nH]c(C(F)(F)F)c1Br
InChIInChI=1S/C12H5BrF4N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H
InChIKeyVQAQTFRGPQETIG-UHFFFAOYSA-N
MW333.08 g/mol
LogP4.47
Rot. Bonds1

About 4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (PubChem CID 124928035) has the molecular formula C12H5BrF4N2 and a molecular weight of 333.08 g/mol. Its IUPAC name is 4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
PubChem CID124928035
Molecular FormulaC12H5BrF4N2
Molecular Weight333.08 g/mol
Exact Mass331.96
IUPAC Name4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)[nH]c(C(F)(F)F)c1Br
InChIInChI=1S/C12H5BrF4N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H
InChIKeyVQAQTFRGPQETIG-UHFFFAOYSA-N
XLogP4.47
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.08
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Tralopyril
CID 183559
(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 11624279
(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 11508364
(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 11630687
(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 11673706
2-Phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 15753030
4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 139221123
4,5-dibromo-2-(4-chlorophenyl)-1H-pyrrole-3-carbonitrile
CID 183557
4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 183560
4-bromo-2-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 183561
1H-Pyrrole-3-carbonitrile, 4-bromo-5-(trifluoromethyl)-2-(4-(trifluoromethyl)phenyl)-
CID 183562
4-Bromo-2-(3,5-Dichlorophenyl)-5-(Trifluoromethyl)-Pyrrole-3-Carbonitrile
CID 10883497

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (CID 124928035) is 4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is N#Cc1c(-c2ccc(F)cc2)[nH]c(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is VQAQTFRGPQETIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF4N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H.
What are the key properties of 4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 333.08 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 124928035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).