1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one

C11H11FO — CID 83957904

IUPAC1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(C)c(C)cc1F
InChIInChI=1S/C11H11FO/c1-4-11(13)9-5-7(2)8(3)6-10(9)12/h4-6H,1H2,2-3H3
InChIKeyLRKLHUVMIACRKV-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.81
Rot. Bonds2

About 1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one

1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 83957904) has the molecular formula C11H11FO and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one
PubChem CID83957904
Molecular FormulaC11H11FO
Molecular Weight178.21 g/mol
Exact Mass178.08
IUPAC Name1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(C)c(C)cc1F
InChIInChI=1S/C11H11FO/c1-4-11(13)9-5-7(2)8(3)6-10(9)12/h4-6H,1H2,2-3H3
InChIKeyLRKLHUVMIACRKV-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 83643848
1-(3-fluoro-2-methylphenyl)prop-2-en-1-one
CID 131009168
1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one
CID 19101297
2-fluoro-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]benzamide
CID 142305806
1-(2-fluoro-4-propylphenyl)prop-2-en-1-one
CID 19101325
1-(4-methyl-3-pyridinyl)prop-2-en-1-one
CID 112704889
1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene
CID 142393567
(E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid
CID 83957903
1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one
CID 83635361
1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 12610098
1-(2-fluoro-3-methoxyphenyl)prop-2-en-1-one
CID 103453675
methyl 2-fluoro-4-formyl-5-methylbenzoate
CID 90317126

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one (CID 83957904) is 1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one is C=CC(=O)c1cc(C)c(C)cc1F.
What is the InChIKey of 1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is LRKLHUVMIACRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO/c1-4-11(13)9-5-7(2)8(3)6-10(9)12/h4-6H,1H2,2-3H3.
What are the key properties of 1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one?
1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 178.21 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 83957904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).