1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one

C13H16F2O2 — CID 146006154

IUPAC1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1cc(F)c(F)cc1OC
InChIInChI=1S/C13H16F2O2/c1-4-5-8(2)13(16)9-6-10(14)11(15)7-12(9)17-3/h6-8H,4-5H2,1-3H3
InChIKeyGYUNPTOQEVJOEP-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.59
Rot. Bonds5

About 1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one

1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one (PubChem CID 146006154) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one.

Molecular Properties

Compound Name1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one
PubChem CID146006154
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)c1cc(F)c(F)cc1OC
InChIInChI=1S/C13H16F2O2/c1-4-5-8(2)13(16)9-6-10(14)11(15)7-12(9)17-3/h6-8H,4-5H2,1-3H3
InChIKeyGYUNPTOQEVJOEP-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one
CID 114246172
1-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpentan-1-one
CID 65439340
1-(4,5-dimethoxy-2-methylphenyl)-2-methylpentan-1-one
CID 43626575
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-2-methylbutan-1-one
CID 116915986
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
1-(2-fluoro-4-methylphenyl)-2-methylpentan-1-one
CID 107891346
2-methyl-1-(2,4,6-trifluorophenyl)pentan-1-one
CID 43160551
2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 62866207
2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one
CID 116923225
methyl 5-chloro-2-(2-methylpentanoyl)benzoate
CID 146010479
1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one
CID 107896453
1-(2-amino-3-fluorophenyl)-2-methylpentan-1-one
CID 107890280

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one?
The IUPAC name of 1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one (CID 146006154) is 1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one.
What is the SMILES notation for 1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one?
The canonical SMILES for 1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one is CCCC(C)C(=O)c1cc(F)c(F)cc1OC.
What is the InChIKey of 1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one?
The InChIKey is GYUNPTOQEVJOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-4-5-8(2)13(16)9-6-10(14)11(15)7-12(9)17-3/h6-8H,4-5H2,1-3H3.
What are the key properties of 1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one?
1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one has a molecular weight of 242.26 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one is sourced from PubChem (CID 146006154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).