1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone

C9H5BrClF3O2 — CID 170997709

IUPAC1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1cccc(OC(F)(F)F)c1Br
InChIInChI=1S/C9H5BrClF3O2/c10-8-5(6(15)4-11)2-1-3-7(8)16-9(12,13)14/h1-3H,4H2
InChIKeyIMGYGRSBUTXVRE-UHFFFAOYSA-N
MW317.49 g/mol
LogP3.77
Rot. Bonds3

About 1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone

1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone (PubChem CID 170997709) has the molecular formula C9H5BrClF3O2 and a molecular weight of 317.49 g/mol. Its IUPAC name is 1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone.

Molecular Properties

Compound Name1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone
PubChem CID170997709
Molecular FormulaC9H5BrClF3O2
Molecular Weight317.49 g/mol
Exact Mass315.91
IUPAC Name1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1cccc(OC(F)(F)F)c1Br
InChIInChI=1S/C9H5BrClF3O2/c10-8-5(6(15)4-11)2-1-3-7(8)16-9(12,13)14/h1-3H,4H2
InChIKeyIMGYGRSBUTXVRE-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone
CID 134627398
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one
CID 119013900
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one
CID 134615507
3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028575
2-(trifluoromethoxy)benzoate
CID 6933714
2-chloro-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998989
2-bromo-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 170997703
1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene
CID 75537263
2-fluoro-3-(trifluoromethoxy)benzoyl fluoride
CID 88701433
2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998251
3-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134624512
2-ethoxy-3-(trifluoromethoxy)benzoate
CID 170681949

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone?
The IUPAC name of 1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone (CID 170997709) is 1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone.
What is the SMILES notation for 1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone?
The canonical SMILES for 1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone is O=C(CCl)c1cccc(OC(F)(F)F)c1Br.
What is the InChIKey of 1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone?
The InChIKey is IMGYGRSBUTXVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF3O2/c10-8-5(6(15)4-11)2-1-3-7(8)16-9(12,13)14/h1-3H,4H2.
What are the key properties of 1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone?
1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone has a molecular weight of 317.49 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone is sourced from PubChem (CID 170997709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).