1-(5-fluoro-2-methylphenyl)but-3-en-2-one

C11H11FO — CID 103453632

IUPAC1-(5-fluoro-2-methylphenyl)but-3-en-2-one
SMILESC=CC(=O)Cc1cc(F)ccc1C
InChIInChI=1S/C11H11FO/c1-3-11(13)7-9-6-10(12)5-4-8(9)2/h3-6H,1,7H2,2H3
InChIKeyQMTPICPEKVVPHI-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.43
Rot. Bonds3

About 1-(5-fluoro-2-methylphenyl)but-3-en-2-one

1-(5-fluoro-2-methylphenyl)but-3-en-2-one (PubChem CID 103453632) has the molecular formula C11H11FO and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)but-3-en-2-one
PubChem CID103453632
Molecular FormulaC11H11FO
Molecular Weight178.21 g/mol
Exact Mass178.08
IUPAC Name1-(5-fluoro-2-methylphenyl)but-3-en-2-one
SMILESC=CC(=O)Cc1cc(F)ccc1C
InChIInChI=1S/C11H11FO/c1-3-11(13)7-9-6-10(12)5-4-8(9)2/h3-6H,1,7H2,2H3
InChIKeyQMTPICPEKVVPHI-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.43
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-(4-fluorophenyl)but-3-en-2-one
CID 21099291
1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one
CID 105373359
1-(5-fluoro-2-methylphenyl)-5-hydroxypentan-2-one
CID 106677668
1-(2-bromo-5-fluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376889
3-(5-fluoro-2-methylphenyl)propanal
CID 64522520
1-(4,4-difluorocyclohexyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376737
1-(4-chlorophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373147
2-(5-fluoro-2-methylphenyl)-1-pyridin-4-ylethanone
CID 105373154
2-(5-fluoro-2-methylphenyl)-1-(2-fluorophenyl)ethanone
CID 105373215
1-(4-bromophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373145
1-(4-ethylphenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373157
1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one
CID 105376561

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)but-3-en-2-one?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)but-3-en-2-one (CID 103453632) is 1-(5-fluoro-2-methylphenyl)but-3-en-2-one.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)but-3-en-2-one?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)but-3-en-2-one is C=CC(=O)Cc1cc(F)ccc1C.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)but-3-en-2-one?
The InChIKey is QMTPICPEKVVPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO/c1-3-11(13)7-9-6-10(12)5-4-8(9)2/h3-6H,1,7H2,2H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)but-3-en-2-one?
1-(5-fluoro-2-methylphenyl)but-3-en-2-one has a molecular weight of 178.21 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 103453632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).