1-(2-bromo-6-fluorophenyl)prop-2-en-1-one

C9H6BrFO — CID 114885459

IUPAC1-(2-bromo-6-fluorophenyl)prop-2-en-1-one
SMILESC=CC(=O)c1c(F)cccc1Br
InChIInChI=1S/C9H6BrFO/c1-2-8(12)9-6(10)4-3-5-7(9)11/h2-5H,1H2
InChIKeyNCAULEUCIYZSAB-UHFFFAOYSA-N
MW229.05 g/mol
LogP2.96
Rot. Bonds2

About 1-(2-bromo-6-fluorophenyl)prop-2-en-1-one

1-(2-bromo-6-fluorophenyl)prop-2-en-1-one (PubChem CID 114885459) has the molecular formula C9H6BrFO and a molecular weight of 229.05 g/mol. Its IUPAC name is 1-(2-bromo-6-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-bromo-6-fluorophenyl)prop-2-en-1-one
PubChem CID114885459
Molecular FormulaC9H6BrFO
Molecular Weight229.05 g/mol
Exact Mass227.96
IUPAC Name1-(2-bromo-6-fluorophenyl)prop-2-en-1-one
SMILESC=CC(=O)c1c(F)cccc1Br
InChIInChI=1S/C9H6BrFO/c1-2-8(12)9-6(10)4-3-5-7(9)11/h2-5H,1H2
InChIKeyNCAULEUCIYZSAB-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'}

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Related Compounds

2-bromo-6-fluoro-N,N-bis(prop-2-enyl)benzamide
CID 114559340
2-bromo-6-fluoro-N-prop-2-enylbenzamide
CID 115678484
(2-bromo-6-fluorophenyl)-(4-fluorophenyl)methanone
CID 114558647
2-amino-1-(2-bromo-6-fluorophenyl)ethanone
CID 84695252
2-bromo-6-fluoro-N-hydroxy-N-methylbenzamide
CID 130956774
(2-bromo-6-fluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 113251014
(2-bromo-6-fluorophenyl)-cyclopentylmethanone
CID 114885328
2-(2-bromo-3-fluorophenyl)-1-(2-bromo-6-fluorophenyl)ethanone
CID 114885338
2-bromo-6-fluoro-N',N'-dimethylbenzohydrazide
CID 114559714
(2-bromo-6-fluorophenyl)-(1H-pyrrol-2-yl)methanone
CID 114558735
1-(3-fluoro-2-methylphenyl)prop-2-en-1-one
CID 131009168
(2-bromo-6-fluorophenyl)-(5-bromofuran-2-yl)methanone
CID 114558761

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(2-bromo-6-fluorophenyl)prop-2-en-1-one (CID 114885459) is 1-(2-bromo-6-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-bromo-6-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-bromo-6-fluorophenyl)prop-2-en-1-one is C=CC(=O)c1c(F)cccc1Br.
What is the InChIKey of 1-(2-bromo-6-fluorophenyl)prop-2-en-1-one?
The InChIKey is NCAULEUCIYZSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFO/c1-2-8(12)9-6(10)4-3-5-7(9)11/h2-5H,1H2.
What are the key properties of 1-(2-bromo-6-fluorophenyl)prop-2-en-1-one?
1-(2-bromo-6-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-(2-bromo-6-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 114885459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).