1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one

C11H10F2O — CID 115781002

IUPAC1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(C)c(F)cc1F
InChIInChI=1S/C11H10F2O/c1-6(2)11(14)8-4-7(3)9(12)5-10(8)13/h4-5H,1H2,2-3H3
InChIKeyKEZWTDFYPJGENS-UHFFFAOYSA-N
MW196.20 g/mol
LogP3.03
Rot. Bonds2

About 1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one

1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one (PubChem CID 115781002) has the molecular formula C11H10F2O and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one
PubChem CID115781002
Molecular FormulaC11H10F2O
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(C)c(F)cc1F
InChIInChI=1S/C11H10F2O/c1-6(2)11(14)8-4-7(3)9(12)5-10(8)13/h4-5H,1H2,2-3H3
InChIKeyKEZWTDFYPJGENS-UHFFFAOYSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 53.03
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-fluoro-5-methylphenyl)-2-methylprop-2-en-1-one
CID 115781038
1-(4-fluoro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 79189923
1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one
CID 130542149
1-(2,4-difluoro-5-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309423
(2,4-difluoro-5-methylphenyl)-(1-methylcyclopropyl)methanone
CID 130553061
(2,4-difluoro-5-methylphenyl)-(2,4-difluorophenyl)methanone
CID 79731832
2,4-difluoro-N-methoxy-5-methylbenzamide
CID 23394047
1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone
CID 79731711
(2,4-difluoro-5-methylphenyl)-(2,3,4-trifluorophenyl)methanone
CID 79749848
4-fluoro-2,5-dimethylbenzamide
CID 119025196
1-(2,4-difluoro-5-methylphenyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 114966095
(2,4-difluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methanone
CID 79732770

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one (CID 115781002) is 1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cc(C)c(F)cc1F.
What is the InChIKey of 1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one?
The InChIKey is KEZWTDFYPJGENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O/c1-6(2)11(14)8-4-7(3)9(12)5-10(8)13/h4-5H,1H2,2-3H3.
What are the key properties of 1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one?
1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one has a molecular weight of 196.20 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 115781002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).