2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone

C9H5BrClF3O2 — CID 171028846

IUPAC2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C9H5BrClF3O2/c10-4-8(15)6-3-5(1-2-7(6)11)16-9(12,13)14/h1-3H,4H2
InChIKeyVNFRMRLPNBOHLO-UHFFFAOYSA-N
MW317.49 g/mol
LogP3.82
Rot. Bonds3

About 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone

2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171028846) has the molecular formula C9H5BrClF3O2 and a molecular weight of 317.49 g/mol. Its IUPAC name is 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
PubChem CID171028846
Molecular FormulaC9H5BrClF3O2
Molecular Weight317.49 g/mol
Exact Mass315.91
IUPAC Name2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C9H5BrClF3O2/c10-4-8(15)6-3-5(1-2-7(6)11)16-9(12,13)14/h1-3H,4H2
InChIKeyVNFRMRLPNBOHLO-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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

3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625193
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616227
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134619078
2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028730
2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 2783183
1-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 146009854
2-chloro-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethanone
CID 170998248
1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
3-chloro-1-[2-iodo-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134638540
3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624915
2-hydroxy-5-(trifluoromethoxy)benzoyl chloride
CID 134639003

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone (CID 171028846) is 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone is O=C(CBr)c1cc(OC(F)(F)F)ccc1Cl.
What is the InChIKey of 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is VNFRMRLPNBOHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF3O2/c10-4-8(15)6-3-5(1-2-7(6)11)16-9(12,13)14/h1-3H,4H2.
What are the key properties of 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone?
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 317.49 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171028846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).