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

C12H13FO — CID 70328582

IUPAC1-(4-fluorophenyl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO/c1-9(2)3-8-12(14)10-4-6-11(13)7-5-10/h4-7H,1,3,8H2,2H3
InChIKeyRHTDKBHCYGMVJQ-UHFFFAOYSA-N
MW192.23 g/mol
LogP3.36
Rot. Bonds4

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

1-(4-fluorophenyl)-4-methylpent-4-en-1-one (PubChem CID 70328582) has the molecular formula C12H13FO and a molecular weight of 192.23 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-methylpent-4-en-1-one
PubChem CID70328582
Molecular FormulaC12H13FO
Molecular Weight192.23 g/mol
Exact Mass192.10
IUPAC Name1-(4-fluorophenyl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO/c1-9(2)3-8-12(14)10-4-6-11(13)7-5-10/h4-7H,1,3,8H2,2H3
InChIKeyRHTDKBHCYGMVJQ-UHFFFAOYSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 53.36
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-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473715
1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473551
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
4-(4-fluorophenyl)-N',N'-dimethyl-4-oxobutanehydrazide
CID 9163716
1-(4-fluorophenyl)-5-hydroxypentan-1-one
CID 58518916
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78830805
1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
CID 115802948
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 60649629
N-(3-acetamidopropyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110309532
N-(5-fluoro-2-methylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 9211912
1-fluoro-4-(3-methylbut-3-enyl)benzene
CID 24721825

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-methylpent-4-en-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-methylpent-4-en-1-one (CID 70328582) is 1-(4-fluorophenyl)-4-methylpent-4-en-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-methylpent-4-en-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-methylpent-4-en-1-one is C=C(C)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-methylpent-4-en-1-one?
The InChIKey is RHTDKBHCYGMVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO/c1-9(2)3-8-12(14)10-4-6-11(13)7-5-10/h4-7H,1,3,8H2,2H3.
What are the key properties of 1-(4-fluorophenyl)-4-methylpent-4-en-1-one?
1-(4-fluorophenyl)-4-methylpent-4-en-1-one has a molecular weight of 192.23 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-methylpent-4-en-1-one is sourced from PubChem (CID 70328582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).