1-(3-bromo-4-fluorophenyl)but-3-en-2-one

C10H8BrFO — CID 103453521

IUPAC1-(3-bromo-4-fluorophenyl)but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C10H8BrFO/c1-2-8(13)5-7-3-4-10(12)9(11)6-7/h2-4,6H,1,5H2
InChIKeyDNFXCBQZULALFY-UHFFFAOYSA-N
MW243.07 g/mol
LogP2.89
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)but-3-en-2-one

1-(3-bromo-4-fluorophenyl)but-3-en-2-one (PubChem CID 103453521) has the molecular formula C10H8BrFO and a molecular weight of 243.07 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)but-3-en-2-one
PubChem CID103453521
Molecular FormulaC10H8BrFO
Molecular Weight243.07 g/mol
Exact Mass241.97
IUPAC Name1-(3-bromo-4-fluorophenyl)but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C10H8BrFO/c1-2-8(13)5-7-3-4-10(12)9(11)6-7/h2-4,6H,1,5H2
InChIKeyDNFXCBQZULALFY-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.07
LogP ≤ 52.89
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

1-(4-fluoro-3-methylphenyl)but-3-en-2-one
CID 141051945
1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one
CID 116589776
1-(4-fluorophenyl)but-3-en-2-one
CID 21099291
2-(3-bromo-4-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 63411740
2-(3-bromo-4-fluorophenyl)-N-(1H-pyrazol-5-yl)acetamide
CID 47466464
3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one
CID 116551731
N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide
CID 55873125
2-(3-bromo-4-fluorophenyl)-N-(dimethylaminomethylidene)acetamide
CID 169003236
1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one
CID 116708373
1-(3-bromo-4-fluorophenyl)-3-(4-chlorophenoxy)propan-2-one
CID 105083862
N-(2-aminoethyl)-2-(3-bromo-4-fluorophenyl)acetamide;hydrochloride
CID 119384307
2-(3-bromo-4-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447608

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)but-3-en-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)but-3-en-2-one (CID 103453521) is 1-(3-bromo-4-fluorophenyl)but-3-en-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)but-3-en-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)but-3-en-2-one is C=CC(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)but-3-en-2-one?
The InChIKey is DNFXCBQZULALFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO/c1-2-8(13)5-7-3-4-10(12)9(11)6-7/h2-4,6H,1,5H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)but-3-en-2-one?
1-(3-bromo-4-fluorophenyl)but-3-en-2-one has a molecular weight of 243.07 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)but-3-en-2-one is sourced from PubChem (CID 103453521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).