1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one

C12H12ClFO — CID 107884163

IUPAC1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H12ClFO/c1-8(2)5-10(15)6-9-3-4-11(13)12(14)7-9/h3-5,7H,6H2,1-2H3
InChIKeyXCJWTGPSAKSJEA-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.56
Rot. Bonds3

About 1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one

1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one (PubChem CID 107884163) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one
PubChem CID107884163
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H12ClFO/c1-8(2)5-10(15)6-9-3-4-11(13)12(14)7-9/h3-5,7H,6H2,1-2H3
InChIKeyXCJWTGPSAKSJEA-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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'}

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Related Compounds

1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one
CID 79190694
2-(4-chloro-3-fluorophenyl)-1-cyclopropylethanone
CID 107883911
1-(4-chloro-3-fluorophenyl)-3,3-difluorobutan-2-one
CID 130985316
2-(4-chloro-3-fluorophenyl)-1-(3,5-dimethylphenyl)ethanone
CID 107890556
1-(4-chloro-3-fluorophenyl)-3-hydroxypentan-2-one
CID 107884157
1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylpentan-2-one
CID 107884147
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one
CID 107889925
N-(2-aminoethyl)-2-(4-chloro-3-fluorophenyl)acetamide
CID 110832954
2-(4-chloro-3-fluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 114012649
2-(4-chloro-3-fluorophenyl)-1-(5-chloro-2-methylphenyl)ethanone
CID 107890538
2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
CID 107884128

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one (CID 107884163) is 1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one is CC(C)=CC(=O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one?
The InChIKey is XCJWTGPSAKSJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO/c1-8(2)5-10(15)6-9-3-4-11(13)12(14)7-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one?
1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one has a molecular weight of 226.68 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one is sourced from PubChem (CID 107884163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).