2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one

C14H15BrClF3O — CID 116700834

IUPAC2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(Br)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C14H15BrClF3O/c1-13(2,3)12(20)11(15)6-8-4-9(14(17,18)19)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3
InChIKeyBPLGEFWKXHRHHW-UHFFFAOYSA-N
MW371.62 g/mol
LogP5.28
Rot. Bonds3

About 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one

2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one (PubChem CID 116700834) has the molecular formula C14H15BrClF3O and a molecular weight of 371.62 g/mol. Its IUPAC name is 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
PubChem CID116700834
Molecular FormulaC14H15BrClF3O
Molecular Weight371.62 g/mol
Exact Mass369.99
IUPAC Name2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(Br)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C14H15BrClF3O/c1-13(2,3)12(20)11(15)6-8-4-9(14(17,18)19)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3
InChIKeyBPLGEFWKXHRHHW-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.62
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-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-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 116700838
2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 116700840
2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 62394805
ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate
CID 170885231
2-bromo-1-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
CID 63489757
1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene
CID 3714672
3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one
CID 65489655
1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene;fluoroform
CID 156612938
2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 65489263
2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one
CID 13034852
4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid
CID 117108467
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[3-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 166634928

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one?
The IUPAC name of 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one (CID 116700834) is 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C(Br)Cc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one?
The InChIKey is BPLGEFWKXHRHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClF3O/c1-13(2,3)12(20)11(15)6-8-4-9(14(17,18)19)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3.
What are the key properties of 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one?
2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one has a molecular weight of 371.62 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 116700834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).