1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one

C12H12BrFO — CID 114473715

IUPAC1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H12BrFO/c1-8(2)3-6-12(15)9-4-5-11(14)10(13)7-9/h4-5,7H,1,3,6H2,2H3
InChIKeyIVTRKKXMJAYKRA-UHFFFAOYSA-N
MW271.13 g/mol
LogP4.13
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one

1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one (PubChem CID 114473715) has the molecular formula C12H12BrFO and a molecular weight of 271.13 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one
PubChem CID114473715
Molecular FormulaC12H12BrFO
Molecular Weight271.13 g/mol
Exact Mass270.01
IUPAC Name1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H12BrFO/c1-8(2)3-6-12(15)9-4-5-11(14)10(13)7-9/h4-5,7H,1,3,6H2,2H3
InChIKeyIVTRKKXMJAYKRA-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473551
1-(3-bromo-4-fluorophenyl)pentan-1-one
CID 79736061
1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
1-(4-fluorophenyl)-4-methylpent-4-en-1-one
CID 70328582
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
CID 83161748
1-(3-bromo-4-fluorophenyl)-2-(4-fluorophenyl)ethanone
CID 79737324
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 62914265
1-(2-bromo-4-chlorophenyl)-4-methylpent-4-en-1-one
CID 107996687
4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane
CID 163866249
3-bromo-4-fluorobenzoyl bromide
CID 3018761
1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
CID 115802948

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one (CID 114473715) is 1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one is C=C(C)CCC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one?
The InChIKey is IVTRKKXMJAYKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO/c1-8(2)3-6-12(15)9-4-5-11(14)10(13)7-9/h4-5,7H,1,3,6H2,2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one?
1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one has a molecular weight of 271.13 g/mol, XLogP of 4.13, 4 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)-4-methylpent-4-en-1-one is sourced from PubChem (CID 114473715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).