2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone

C15H12BrFO2 — CID 19862694

IUPAC2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone
SMILESO=C(CBr)c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C15H12BrFO2/c16-9-14(18)12-6-7-15(13(17)8-12)19-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyPKGAQFXQMUBVHX-UHFFFAOYSA-N
MW323.16 g/mol
LogP3.98
Rot. Bonds5

About 2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone

2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone (PubChem CID 19862694) has the molecular formula C15H12BrFO2 and a molecular weight of 323.16 g/mol. Its IUPAC name is 2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone
PubChem CID19862694
Molecular FormulaC15H12BrFO2
Molecular Weight323.16 g/mol
Exact Mass322.00
IUPAC Name2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone
SMILESO=C(CBr)c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C15H12BrFO2/c16-9-14(18)12-6-7-15(13(17)8-12)19-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyPKGAQFXQMUBVHX-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.98
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

4'-Methoxychalcone
CID 641818
Bromomethyl 4-methoxyphenyl ketone
CID 4965
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
4,4'-Dimethoxybenzil
CID 71043
4-Phenoxybenzaldehyde
CID 66139
4-Methoxybenzophenone
CID 69146
p-Ethoxyacetophenone
CID 72872
4,4'-Dimethoxychalcone
CID 5377817
4-Propanoylanisole
CID 67144
4-Acetylphenyl ether
CID 17471
4'-Benzyloxy-2-bromopropiophenone
CID 100040
4-Bromo-4'-methoxybenzophenone
CID 794333

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone (CID 19862694) is 2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone is O=C(CBr)c1ccc(OCc2ccccc2)c(F)c1.
What is the InChIKey of 2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone?
The InChIKey is PKGAQFXQMUBVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO2/c16-9-14(18)12-6-7-15(13(17)8-12)19-10-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone?
2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone has a molecular weight of 323.16 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 19862694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).