1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one

C9H7BrClFO — CID 86715129

IUPAC1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one
SMILESO=C(CCCl)c1cccc(Br)c1F
InChIInChI=1S/C9H7BrClFO/c10-7-3-1-2-6(9(7)12)8(13)4-5-11/h1-3H,4-5H2
InChIKeyNHCXICIKACLLQW-UHFFFAOYSA-N
MW265.51 g/mol
LogP3.40
Rot. Bonds3

About 1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one

1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one (PubChem CID 86715129) has the molecular formula C9H7BrClFO and a molecular weight of 265.51 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one
PubChem CID86715129
Molecular FormulaC9H7BrClFO
Molecular Weight265.51 g/mol
Exact Mass263.94
IUPAC Name1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one
SMILESO=C(CCCl)c1cccc(Br)c1F
InChIInChI=1S/C9H7BrClFO/c10-7-3-1-2-6(9(7)12)8(13)4-5-11/h1-3H,4-5H2
InChIKeyNHCXICIKACLLQW-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Fluorobenzoyl)propyl chloride
CID 19750
3'-Bromoacetophenone
CID 16502
(2E)-1-(3-Bromophenyl)-3-phenylprop-2-en-1-one
CID 5801435
2-Chloro-4'-fluoroacetophenone
CID 120248
Benzoyl chloride, 3-bromo-
CID 74377
4'-Bromo-3-chloropropiophenone
CID 95790
2-Chloro-4'-fluoropropiophenone
CID 67672
1-(2-Bromophenyl)-2,2,2-trifluoroethanone
CID 358616
2-Chloro-1-(2,4-difluorophenyl)ethanone
CID 588083
2-Chloro-1-(3,4-difluorophenyl)ethanone
CID 2392321
1-(4-Bromophenyl)-2-fluoroethan-1-one
CID 10036278
3'-Bromo-2,2,2-trifluoroacetophenone
CID 14647442

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one (CID 86715129) is 1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one is O=C(CCCl)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one?
The InChIKey is NHCXICIKACLLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFO/c10-7-3-1-2-6(9(7)12)8(13)4-5-11/h1-3H,4-5H2.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one?
1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one has a molecular weight of 265.51 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-3-chloropropan-1-one is sourced from PubChem (CID 86715129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).