2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone

C9H8BrClO2 — CID 171616498

IUPAC2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone
SMILES[2H]C([2H])([2H])Oc1cc(Cl)ccc1C(=O)CBr
InChIInChI=1S/C9H8BrClO2/c1-13-9-4-6(11)2-3-7(9)8(12)5-10/h2-4H,5H2,1H3/i1D3
InChIKeyFDGIQMRTLABTHW-FIBGUPNXSA-N
MW266.54 g/mol
LogP2.93
Rot. Bonds4

About 2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone

2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone (PubChem CID 171616498) has the molecular formula C9H8BrClO2 and a molecular weight of 266.54 g/mol. Its IUPAC name is 2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone
PubChem CID171616498
Molecular FormulaC9H8BrClO2
Molecular Weight266.54 g/mol
Exact Mass264.96
IUPAC Name2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone
SMILES[2H]C([2H])([2H])Oc1cc(Cl)ccc1C(=O)CBr
InChIInChI=1S/C9H8BrClO2/c1-13-9-4-6(11)2-3-7(9)8(12)5-10/h2-4H,5H2,1H3/i1D3
InChIKeyFDGIQMRTLABTHW-FIBGUPNXSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.54
LogP ≤ 52.93
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

1-(4-chloro-2-methoxyphenyl)propan-1-one
CID 19901195
methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
CID 70925530
2-bromo-1-(4-chloro-2-fluorophenyl)ethanone
CID 22121443
1-(4-chloro-2-methoxyphenyl)-2-(4-chlorophenyl)ethanone
CID 63526993
1-(4-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)ethanone
CID 55225078
4-chloro-2-methoxybenzamide
CID 19741766
2-(4-bromo-2-fluorophenyl)-1-(4-chloro-2-methoxyphenyl)ethanone
CID 114968478
1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one
CID 115780949
2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
CID 22462174
1-(4-chloro-2-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanone
CID 63527693
2-(3-bromo-2,6-difluorophenyl)-1-(4-chloro-2-methoxyphenyl)ethanone
CID 106266339
1-(4-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968366

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone (CID 171616498) is 2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone is [2H]C([2H])([2H])Oc1cc(Cl)ccc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone?
The InChIKey is FDGIQMRTLABTHW-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H8BrClO2/c1-13-9-4-6(11)2-3-7(9)8(12)5-10/h2-4H,5H2,1H3/i1D3.
What are the key properties of 2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone?
2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone has a molecular weight of 266.54 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-chloro-2-(trideuteriomethoxy)phenyl]ethanone is sourced from PubChem (CID 171616498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).