(E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one

C12H12BrFO — CID 103454108

IUPAC(E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C12H12BrFO/c1-2-3-6-10(15)8-9-5-4-7-11(14)12(9)13/h3-7H,2,8H2,1H3/b6-3+
InChIKeyJGPVABZVTCHBEY-ZZXKWVIFSA-N
MW271.13 g/mol
LogP3.67
Rot. Bonds4

About (E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one

(E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one (PubChem CID 103454108) has the molecular formula C12H12BrFO and a molecular weight of 271.13 g/mol. Its IUPAC name is (E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one
PubChem CID103454108
Molecular FormulaC12H12BrFO
Molecular Weight271.13 g/mol
Exact Mass270.01
IUPAC Name(E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C12H12BrFO/c1-2-3-6-10(15)8-9-5-4-7-11(14)12(9)13/h3-7H,2,8H2,1H3/b6-3+
InChIKeyJGPVABZVTCHBEY-ZZXKWVIFSA-N
XLogP3.67
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 ≤ 53.67
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

(E)-1-(2-bromophenyl)hex-3-en-2-one
CID 103454323
(E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one
CID 103454419
(E)-1-(2-bromo-4-fluorophenyl)hex-3-en-2-one
CID 103454213
(E)-1-(2-methylphenyl)hex-3-en-2-one
CID 103454249
1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one
CID 103457735
1-(2-bromo-3-fluorophenyl)-3-(ethylamino)propan-2-one
CID 116562639
1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115789993
1-(2-bromo-3-fluorophenyl)pent-4-en-2-one
CID 116659410
2-(2-bromo-3-fluorophenyl)-1-(2-bromo-6-fluorophenyl)ethanone
CID 114885338
2-(2-bromo-3-fluorophenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 105121347
2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
CID 116750542
(E)-1-(2-fluorophenyl)pent-2-en-1-one
CID 103942635

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one?
The IUPAC name of (E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one (CID 103454108) is (E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one.
What is the SMILES notation for (E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one?
The canonical SMILES for (E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one is CC/C=C/C(=O)Cc1cccc(F)c1Br.
What is the InChIKey of (E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one?
The InChIKey is JGPVABZVTCHBEY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H12BrFO/c1-2-3-6-10(15)8-9-5-4-7-11(14)12(9)13/h3-7H,2,8H2,1H3/b6-3+.
What are the key properties of (E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one?
(E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one has a molecular weight of 271.13 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one is sourced from PubChem (CID 103454108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).