1-(5-bromo-2-fluorophenyl)prop-2-en-1-one

C9H6BrFO — CID 83643848

IUPAC1-(5-bromo-2-fluorophenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C9H6BrFO/c1-2-9(12)7-5-6(10)3-4-8(7)11/h2-5H,1H2
InChIKeyBKCPKBDUJLUBHY-UHFFFAOYSA-N
MW229.05 g/mol
LogP2.96
Rot. Bonds2

About 1-(5-bromo-2-fluorophenyl)prop-2-en-1-one

1-(5-bromo-2-fluorophenyl)prop-2-en-1-one (PubChem CID 83643848) has the molecular formula C9H6BrFO and a molecular weight of 229.05 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)prop-2-en-1-one
PubChem CID83643848
Molecular FormulaC9H6BrFO
Molecular Weight229.05 g/mol
Exact Mass227.96
IUPAC Name1-(5-bromo-2-fluorophenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C9H6BrFO/c1-2-9(12)7-5-6(10)3-4-8(7)11/h2-5H,1H2
InChIKeyBKCPKBDUJLUBHY-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.05
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(5-bromo-2-fluorophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 71848316
(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methanone
CID 43337432
1-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)ethanone
CID 116589827
(5-bromo-2-fluorophenyl)-(3,4,5-trifluorophenyl)methanone
CID 79743346
(4-bromo-2-fluorophenyl) prop-2-enoate
CID 174643250
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one
CID 83957904
1-(5-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-one
CID 126982063
(E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 8832402
1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone
CID 122502828
(2-fluorophenyl) 5-bromo-2-fluorobenzoate
CID 78777005
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
CID 66825468

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)prop-2-en-1-one (CID 83643848) is 1-(5-bromo-2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)prop-2-en-1-one is C=CC(=O)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)prop-2-en-1-one?
The InChIKey is BKCPKBDUJLUBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFO/c1-2-9(12)7-5-6(10)3-4-8(7)11/h2-5H,1H2.
What are the key properties of 1-(5-bromo-2-fluorophenyl)prop-2-en-1-one?
1-(5-bromo-2-fluorophenyl)prop-2-en-1-one has a molecular weight of 229.05 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 83643848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).