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

C12H12ClFO — CID 103454419

IUPAC(E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C12H12ClFO/c1-2-3-6-10(15)8-9-5-4-7-11(13)12(9)14/h3-7H,2,8H2,1H3/b6-3+
InChIKeyIZUJKLDBXSWVJX-ZZXKWVIFSA-N
MW226.68 g/mol
LogP3.56
Rot. Bonds4

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

(E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one (PubChem CID 103454419) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is (E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one
PubChem CID103454419
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name(E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1cccc(Cl)c1F
InChIInChI=1S/C12H12ClFO/c1-2-3-6-10(15)8-9-5-4-7-11(13)12(9)14/h3-7H,2,8H2,1H3/b6-3+
InChIKeyIZUJKLDBXSWVJX-ZZXKWVIFSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-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

(E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one
CID 103454108
1-(3-chloro-2-fluorophenyl)-3-ethylpentan-2-one
CID 82801918
2-(3-chloro-2-fluorophenyl)acetamide
CID 91291585
(E)-1-(2-bromophenyl)hex-3-en-2-one
CID 103454323
1-(3-chloro-2-fluorophenyl)-3-ethylsulfanylpropan-2-one
CID 102857196
2-(3-chloro-2-fluorophenyl)-1-cyclohexylethanone
CID 82802271
2-(3-chloro-2-fluorophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 102857168
2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid
CID 114489081
2-(3-chloro-2-fluorophenyl)-1-(2,3-dichlorophenyl)ethanone
CID 82802165
N-[(3-chloro-2-fluorophenyl)methyl]pentanamide
CID 156569845
2-(3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)ethanone
CID 82802596
1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473716

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one?
The IUPAC name of (E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one (CID 103454419) is (E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one.
What is the SMILES notation for (E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one?
The canonical SMILES for (E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one is CC/C=C/C(=O)Cc1cccc(Cl)c1F.
What is the InChIKey of (E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one?
The InChIKey is IZUJKLDBXSWVJX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H12ClFO/c1-2-3-6-10(15)8-9-5-4-7-11(13)12(9)14/h3-7H,2,8H2,1H3/b6-3+.
What are the key properties of (E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one?
(E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one has a molecular weight of 226.68 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one is sourced from PubChem (CID 103454419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).