2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile

C8H6BrF3N2 — CID 162565653

IUPAC2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCc1c(C(F)(F)F)c(C#N)c(Br)n1C
InChIInChI=1S/C8H6BrF3N2/c1-4-6(8(10,11)12)5(3-13)7(9)14(4)2/h1-2H3
InChIKeyKVGFCOOVUGRJRM-UHFFFAOYSA-N
MW267.05 g/mol
LogP2.99
Rot. Bonds

About 2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile

2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 162565653) has the molecular formula C8H6BrF3N2 and a molecular weight of 267.05 g/mol. Its IUPAC name is 2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID162565653
Molecular FormulaC8H6BrF3N2
Molecular Weight267.05 g/mol
Exact Mass265.97
IUPAC Name2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCc1c(C(F)(F)F)c(C#N)c(Br)n1C
InChIInChI=1S/C8H6BrF3N2/c1-4-6(8(10,11)12)5(3-13)7(9)14(4)2/h1-2H3
InChIKeyKVGFCOOVUGRJRM-UHFFFAOYSA-N
XLogP2.99
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.05
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile (CID 162565653) is 2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile is Cc1c(C(F)(F)F)c(C#N)c(Br)n1C.
What is the InChIKey of 2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is KVGFCOOVUGRJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2/c1-4-6(8(10,11)12)5(3-13)7(9)14(4)2/h1-2H3.
What are the key properties of 2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile?
2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 267.05 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,5-dimethyl-4-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 162565653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).