3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one

C12H11BrClF3O — CID 64720279

IUPAC3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one
SMILESCC(=O)C(Br)C(C)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H11BrClF3O/c1-6(11(13)7(2)18)9-4-3-8(5-10(9)14)12(15,16)17/h3-6,11H,1-2H3
InChIKeyPSSVXIGTBYUGAQ-UHFFFAOYSA-N
MW343.57 g/mol
LogP4.81
Rot. Bonds3

About 3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one

3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one (PubChem CID 64720279) has the molecular formula C12H11BrClF3O and a molecular weight of 343.57 g/mol. Its IUPAC name is 3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one.

Molecular Properties

Compound Name3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one
PubChem CID64720279
Molecular FormulaC12H11BrClF3O
Molecular Weight343.57 g/mol
Exact Mass341.96
IUPAC Name3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one
SMILESCC(=O)C(Br)C(C)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H11BrClF3O/c1-6(11(13)7(2)18)9-4-3-8(5-10(9)14)12(15,16)17/h3-6,11H,1-2H3
InChIKeyPSSVXIGTBYUGAQ-UHFFFAOYSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-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

(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanamine
CID 129407606
(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-amine
CID 131398448
2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene
CID 10858323
N-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]formamide
CID 154659574
S-[3-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170823080
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
CID 146009782
3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one
CID 130499593
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one
CID 166640934
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate
CID 20571382
2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene
CID 157379718

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one?
The IUPAC name of 3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one (CID 64720279) is 3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one.
What is the SMILES notation for 3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one?
The canonical SMILES for 3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one is CC(=O)C(Br)C(C)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one?
The InChIKey is PSSVXIGTBYUGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClF3O/c1-6(11(13)7(2)18)9-4-3-8(5-10(9)14)12(15,16)17/h3-6,11H,1-2H3.
What are the key properties of 3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one?
3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one has a molecular weight of 343.57 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one is sourced from PubChem (CID 64720279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).