2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene

C12H14BrF3 — CID 154951797

IUPAC2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene
SMILESCCC(C)(C)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H14BrF3/c1-4-11(2,3)9-6-5-8(7-10(9)13)12(14,15)16/h5-7H,4H2,1-3H3
InChIKeyYVQAVDQCLXHLOK-UHFFFAOYSA-N
MW295.14 g/mol
LogP5.16
Rot. Bonds2

About 2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene

2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene (PubChem CID 154951797) has the molecular formula C12H14BrF3 and a molecular weight of 295.14 g/mol. Its IUPAC name is 2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene
PubChem CID154951797
Molecular FormulaC12H14BrF3
Molecular Weight295.14 g/mol
Exact Mass294.02
IUPAC Name2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene
SMILESCCC(C)(C)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H14BrF3/c1-4-11(2,3)9-6-5-8(7-10(9)13)12(14,15)16/h5-7H,4H2,1-3H3
InChIKeyYVQAVDQCLXHLOK-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.14
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-bromo-1-(2-methylbutan-2-yl)-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 2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene (CID 154951797) is 2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene is CCC(C)(C)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene?
The InChIKey is YVQAVDQCLXHLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3/c1-4-11(2,3)9-6-5-8(7-10(9)13)12(14,15)16/h5-7H,4H2,1-3H3.
What are the key properties of 2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene?
2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene has a molecular weight of 295.14 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 154951797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).