1-bromo-2-methyl-4-(trifluoromethyl)benzene

C8H6BrF3 — CID 22754141

IUPAC1-bromo-2-methyl-4-(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C8H6BrF3/c1-5-4-6(8(10,11)12)2-3-7(5)9/h2-4H,1H3
InChIKeyNXHNLJDFFBZSKJ-UHFFFAOYSA-N
MW239.03 g/mol
LogP3.78
Rot. Bonds

About 1-bromo-2-methyl-4-(trifluoromethyl)benzene

1-bromo-2-methyl-4-(trifluoromethyl)benzene (PubChem CID 22754141) has the molecular formula C8H6BrF3 and a molecular weight of 239.03 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-4-(trifluoromethyl)benzene
PubChem CID22754141
Molecular FormulaC8H6BrF3
Molecular Weight239.03 g/mol
Exact Mass237.96
IUPAC Name1-bromo-2-methyl-4-(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C8H6BrF3/c1-5-4-6(8(10,11)12)2-3-7(5)9/h2-4H,1H3
InChIKeyNXHNLJDFFBZSKJ-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.03
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-bromo-2-methyl-4-(trifluoromethyl)benzene 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 1-bromo-2-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-methyl-4-(trifluoromethyl)benzene (CID 22754141) is 1-bromo-2-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-methyl-4-(trifluoromethyl)benzene is Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-bromo-2-methyl-4-(trifluoromethyl)benzene?
The InChIKey is NXHNLJDFFBZSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3/c1-5-4-6(8(10,11)12)2-3-7(5)9/h2-4H,1H3.
What are the key properties of 1-bromo-2-methyl-4-(trifluoromethyl)benzene?
1-bromo-2-methyl-4-(trifluoromethyl)benzene has a molecular weight of 239.03 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 22754141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).