1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one

C10H7BrClF3O2 — CID 119013900

IUPAC1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1c(Br)cccc1OC(F)(F)F
InChIInChI=1S/C10H7BrClF3O2/c11-6-2-1-3-8(17-10(13,14)15)9(6)7(16)4-5-12/h1-3H,4-5H2
InChIKeyNZRAZVFOXFXHNJ-UHFFFAOYSA-N
MW331.52 g/mol
LogP4.16
Rot. Bonds4

About 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one

1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one (PubChem CID 119013900) has the molecular formula C10H7BrClF3O2 and a molecular weight of 331.52 g/mol. Its IUPAC name is 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one
PubChem CID119013900
Molecular FormulaC10H7BrClF3O2
Molecular Weight331.52 g/mol
Exact Mass329.93
IUPAC Name1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1c(Br)cccc1OC(F)(F)F
InChIInChI=1S/C10H7BrClF3O2/c11-6-2-1-3-8(17-10(13,14)15)9(6)7(16)4-5-12/h1-3H,4-5H2
InChIKeyNZRAZVFOXFXHNJ-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-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

1-(2-bromo-6-methoxyphenyl)-3-chloropropan-1-one
CID 118841344
3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134625148
2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone
CID 171028640
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one
CID 134615507
1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one
CID 118801873
1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone
CID 170997709
1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene
CID 75537263
[2-bromo-6-(trifluoromethoxy)phenyl]methanol
CID 66770602
1-[2-bromo-6-(5-chloropyrimidin-2-yl)oxyphenyl]-4,4,4-trifluorobutan-1-one
CID 155321375
3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134626100
1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118809764
2-chloro-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134619510

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one (CID 119013900) is 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one is O=C(CCCl)c1c(Br)cccc1OC(F)(F)F.
What is the InChIKey of 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one?
The InChIKey is NZRAZVFOXFXHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3O2/c11-6-2-1-3-8(17-10(13,14)15)9(6)7(16)4-5-12/h1-3H,4-5H2.
What are the key properties of 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one?
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one has a molecular weight of 331.52 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 119013900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).