1-(3-fluoro-2-methylphenyl)but-2-en-1-one

C11H11FO — CID 162367082

IUPAC1-(3-fluoro-2-methylphenyl)but-2-en-1-one
SMILESCC=CC(=O)c1cccc(F)c1C
InChIInChI=1S/C11H11FO/c1-3-5-11(13)9-6-4-7-10(12)8(9)2/h3-7H,1-2H3
InChIKeyJFNRNYQWPKYGFZ-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.89
Rot. Bonds2

About 1-(3-fluoro-2-methylphenyl)but-2-en-1-one

1-(3-fluoro-2-methylphenyl)but-2-en-1-one (PubChem CID 162367082) has the molecular formula C11H11FO and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-(3-fluoro-2-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-(3-fluoro-2-methylphenyl)but-2-en-1-one
PubChem CID162367082
Molecular FormulaC11H11FO
Molecular Weight178.21 g/mol
Exact Mass178.08
IUPAC Name1-(3-fluoro-2-methylphenyl)but-2-en-1-one
SMILESCC=CC(=O)c1cccc(F)c1C
InChIInChI=1S/C11H11FO/c1-3-5-11(13)9-6-4-7-10(12)8(9)2/h3-7H,1-2H3
InChIKeyJFNRNYQWPKYGFZ-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.89
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-(2,3-dimethylphenyl)but-2-en-1-one
CID 54274552
1-(3-fluoro-2-methylphenyl)prop-2-en-1-one
CID 131009168
(Z)-1-(3-chloro-2-methylphenyl)but-2-en-1-one
CID 146568729
(E)-1-(2-chlorophenyl)but-2-en-1-one
CID 6158987
2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone
CID 130758399
(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one
CID 131238884
1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one
CID 130901661
4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid
CID 59967817
1-(2-but-2-enoylphenyl)but-2-en-1-one;ethenoxyethene
CID 70261829
(E)-3-(dimethylamino)-1-(3-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 11608167
(E)-1-(2-fluorophenyl)pent-2-en-1-one
CID 103942635
2-[(3-fluoro-2-methylbenzoyl)-methylamino]acetic acid
CID 122107124

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methylphenyl)but-2-en-1-one?
The IUPAC name of 1-(3-fluoro-2-methylphenyl)but-2-en-1-one (CID 162367082) is 1-(3-fluoro-2-methylphenyl)but-2-en-1-one.
What is the SMILES notation for 1-(3-fluoro-2-methylphenyl)but-2-en-1-one?
The canonical SMILES for 1-(3-fluoro-2-methylphenyl)but-2-en-1-one is CC=CC(=O)c1cccc(F)c1C.
What is the InChIKey of 1-(3-fluoro-2-methylphenyl)but-2-en-1-one?
The InChIKey is JFNRNYQWPKYGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO/c1-3-5-11(13)9-6-4-7-10(12)8(9)2/h3-7H,1-2H3.
What are the key properties of 1-(3-fluoro-2-methylphenyl)but-2-en-1-one?
1-(3-fluoro-2-methylphenyl)but-2-en-1-one has a molecular weight of 178.21 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 162367082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).