3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one

C11H7BrF6O2 — CID 134624915

IUPAC3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(OC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H7BrF6O2/c12-4-3-9(19)7-2-1-6(20-11(16,17)18)5-8(7)10(13,14)15/h1-2,5H,3-4H2
InChIKeyCGHOHJNNLSYCBG-UHFFFAOYSA-N
MW365.07 g/mol
LogP4.57
Rot. Bonds4

About 3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one

3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134624915) has the molecular formula C11H7BrF6O2 and a molecular weight of 365.07 g/mol. Its IUPAC name is 3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134624915
Molecular FormulaC11H7BrF6O2
Molecular Weight365.07 g/mol
Exact Mass363.95
IUPAC Name3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(OC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H7BrF6O2/c12-4-3-9(19)7-2-1-6(20-11(16,17)18)5-8(7)10(13,14)15/h1-2,5H,3-4H2
InChIKeyCGHOHJNNLSYCBG-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-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

3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625193
3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624971
3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134624533
4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzoyl chloride
CID 118845542
3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625236
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846
3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625807
3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625137
3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134626215
2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028730
1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
CID 83988078
5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one
CID 146011315

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one (CID 134624915) is 3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one is O=C(CCBr)c1ccc(OC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is CGHOHJNNLSYCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF6O2/c12-4-3-9(19)7-2-1-6(20-11(16,17)18)5-8(7)10(13,14)15/h1-2,5H,3-4H2.
What are the key properties of 3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one?
3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 365.07 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134624915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).