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

C12H12ClFO — CID 114473551

IUPAC1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFO/c1-8(2)3-6-12(15)9-4-5-11(14)10(13)7-9/h4-5,7H,1,3,6H2,2H3
InChIKeyGWYPVFZPGUNOCR-UHFFFAOYSA-N
MW226.68 g/mol
LogP4.02
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one (PubChem CID 114473551) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one
PubChem CID114473551
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFO/c1-8(2)3-6-12(15)9-4-5-11(14)10(13)7-9/h4-5,7H,1,3,6H2,2H3
InChIKeyGWYPVFZPGUNOCR-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
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)butan-1-one
CID 63093976
1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473715
1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
CID 115802948
1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethanone
CID 126971234
1-(4-fluorophenyl)-4-methylpent-4-en-1-one
CID 70328582
5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one
CID 24726766
1-(2,4-dichlorophenyl)-4-methylpent-4-en-1-one
CID 115802801
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 12921697
1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896606
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethylphenyl)propan-1-one
CID 24726352

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one (CID 114473551) is 1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one is C=C(C)CCC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one?
The InChIKey is GWYPVFZPGUNOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO/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-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one?
1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one has a molecular weight of 226.68 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one is sourced from PubChem (CID 114473551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).