1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one

C13H14BrF3O2 — CID 146011321

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H14BrF3O2/c1-12(2,3)7-10(18)9-5-4-8(14)6-11(9)19-13(15,16)17/h4-6H,7H2,1-3H3
InChIKeyAHQGMBYQCHXDFN-UHFFFAOYSA-N
MW339.15 g/mol
LogP4.97
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one

1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one (PubChem CID 146011321) has the molecular formula C13H14BrF3O2 and a molecular weight of 339.15 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one
PubChem CID146011321
Molecular FormulaC13H14BrF3O2
Molecular Weight339.15 g/mol
Exact Mass338.01
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H14BrF3O2/c1-12(2,3)7-10(18)9-5-4-8(14)6-11(9)19-13(15,16)17/h4-6H,7H2,1-3H3
InChIKeyAHQGMBYQCHXDFN-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one
CID 146011315
(E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one
CID 146011288
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
2,3-dibromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 146011302
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
5-bromo-2-(trifluoromethoxy)benzamide
CID 155804273
2-bromo-1-[4-sulfanyl-2-(trifluoromethoxy)phenyl]ethanone
CID 170999416
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propan-2-ylacetamide
CID 103193211

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one (CID 146011321) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one?
The InChIKey is AHQGMBYQCHXDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O2/c1-12(2,3)7-10(18)9-5-4-8(14)6-11(9)19-13(15,16)17/h4-6H,7H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one?
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one has a molecular weight of 339.15 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 146011321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).