1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one

C9H7BrClFO — CID 131189515

IUPAC1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
SMILESO=C(CBr)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H7BrClFO/c10-5-7(13)3-6-1-2-9(12)8(11)4-6/h1-2,4H,3,5H2
InChIKeyYFFYKXRRYFGDHZ-UHFFFAOYSA-N
MW265.51 g/mol
LogP2.99
Rot. Bonds3

About 1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one

1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one (PubChem CID 131189515) has the molecular formula C9H7BrClFO and a molecular weight of 265.51 g/mol. Its IUPAC name is 1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
PubChem CID131189515
Molecular FormulaC9H7BrClFO
Molecular Weight265.51 g/mol
Exact Mass263.94
IUPAC Name1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
SMILESO=C(CBr)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H7BrClFO/c10-5-7(13)3-6-1-2-9(12)8(11)4-6/h1-2,4H,3,5H2
InChIKeyYFFYKXRRYFGDHZ-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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

1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one
CID 103039327
1-(3-bromophenyl)-3-(3-chloro-4-fluorophenyl)propan-2-one
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1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one
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1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one
CID 134616532
1-bromo-3-[3-chloro-4-(fluoromethoxy)phenyl]propan-2-one
CID 134616533
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenoxy)propan-2-one
CID 103042817
1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one
CID 131054560
1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103039378
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one
CID 103039381
1-(1-aminocyclobutyl)-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103042612
1-(3-chloro-4-fluorophenyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 103039415

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one (CID 131189515) is 1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one is O=C(CBr)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one?
The InChIKey is YFFYKXRRYFGDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFO/c10-5-7(13)3-6-1-2-9(12)8(11)4-6/h1-2,4H,3,5H2.
What are the key properties of 1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one?
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one has a molecular weight of 265.51 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one is sourced from PubChem (CID 131189515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).