3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole

C12H5BrClF6N — CID 19603857

IUPAC3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole
SMILESFC(F)(F)C1=C(Br)C(c2ccc(Cl)cc2)(C(F)(F)F)N=C1
InChIInChI=1S/C12H5BrClF6N/c13-9-8(11(15,16)17)5-21-10(9,12(18,19)20)6-1-3-7(14)4-2-6/h1-5H
InChIKeyORHSMQPHHFKBIL-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.39
Rot. Bonds1

About 3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole

3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole (PubChem CID 19603857) has the molecular formula C12H5BrClF6N and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole.

Molecular Properties

Compound Name3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole
PubChem CID19603857
Molecular FormulaC12H5BrClF6N
Molecular Weight392.52 g/mol
Exact Mass390.92
IUPAC Name3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole
SMILESFC(F)(F)C1=C(Br)C(c2ccc(Cl)cc2)(C(F)(F)F)N=C1
InChIInChI=1S/C12H5BrClF6N/c13-9-8(11(15,16)17)5-21-10(9,12(18,19)20)6-1-3-7(14)4-2-6/h1-5H
InChIKeyORHSMQPHHFKBIL-UHFFFAOYSA-N
XLogP5.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole?
The IUPAC name of 3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole (CID 19603857) is 3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole.
What is the SMILES notation for 3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole?
The canonical SMILES for 3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole is FC(F)(F)C1=C(Br)C(c2ccc(Cl)cc2)(C(F)(F)F)N=C1.
What is the InChIKey of 3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole?
The InChIKey is ORHSMQPHHFKBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrClF6N/c13-9-8(11(15,16)17)5-21-10(9,12(18,19)20)6-1-3-7(14)4-2-6/h1-5H.
What are the key properties of 3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole?
3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole has a molecular weight of 392.52 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-chlorophenyl)-2,4-bis(trifluoromethyl)pyrrole is sourced from PubChem (CID 19603857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).