5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile

C9H6BrF3N2 — CID 156808243

IUPAC5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile
SMILESCNc1c(C#N)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H6BrF3N2/c1-15-8-5(4-14)2-6(10)3-7(8)9(11,12)13/h2-3,15H,1H3
InChIKeyUMIXGQHFFQAMKR-UHFFFAOYSA-N
MW279.06 g/mol
LogP3.38
Rot. Bonds1

About 5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile

5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile (PubChem CID 156808243) has the molecular formula C9H6BrF3N2 and a molecular weight of 279.06 g/mol. Its IUPAC name is 5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile
PubChem CID156808243
Molecular FormulaC9H6BrF3N2
Molecular Weight279.06 g/mol
Exact Mass277.97
IUPAC Name5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile
SMILESCNc1c(C#N)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H6BrF3N2/c1-15-8-5(4-14)2-6(10)3-7(8)9(11,12)13/h2-3,15H,1H3
InChIKeyUMIXGQHFFQAMKR-UHFFFAOYSA-N
XLogP3.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.06
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile (CID 156808243) is 5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile is CNc1c(C#N)cc(Br)cc1C(F)(F)F.
What is the InChIKey of 5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile?
The InChIKey is UMIXGQHFFQAMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2/c1-15-8-5(4-14)2-6(10)3-7(8)9(11,12)13/h2-3,15H,1H3.
What are the key properties of 5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile?
5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile has a molecular weight of 279.06 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156808243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).