1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one

C13H16F2O — CID 115785536

IUPAC1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C13H16F2O/c1-4-9(5-2)13(16)11-10(14)7-6-8(3)12(11)15/h6-7,9H,4-5H2,1-3H3
InChIKeyBNDOZUMNDRZFKE-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.89
Rot. Bonds4

About 1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one

1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one (PubChem CID 115785536) has the molecular formula C13H16F2O and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one
PubChem CID115785536
Molecular FormulaC13H16F2O
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C13H16F2O/c1-4-9(5-2)13(16)11-10(14)7-6-8(3)12(11)15/h6-7,9H,4-5H2,1-3H3
InChIKeyBNDOZUMNDRZFKE-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-difluoro-N-(1-hydroxybutan-2-yl)-3-methylbenzamide
CID 82815553
2-cyclopropyl-1-(2,6-difluoro-3-methylphenyl)-2-ethoxyethanone
CID 116709249
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
CID 115785580
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82814814
N-(2-bromoethyl)-2,6-difluoro-3-methyl-N-pentan-3-ylbenzamide
CID 82816152
3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 82798200
pentan-2-yl 2,6-difluoro-3-methylbenzoate
CID 91722176
N-(1-aminopropan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide
CID 113426493
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
1-(2,6-difluoro-3-methylphenyl)-2-(propylamino)ethanone
CID 116562947
1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one
CID 67667335
1-(2,6-difluoro-3-methylphenyl)-2-(2,5-difluorophenyl)ethanone
CID 114963999

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one?
The IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one (CID 115785536) is 1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one is CCC(CC)C(=O)c1c(F)ccc(C)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one?
The InChIKey is BNDOZUMNDRZFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O/c1-4-9(5-2)13(16)11-10(14)7-6-8(3)12(11)15/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one?
1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one has a molecular weight of 226.27 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one is sourced from PubChem (CID 115785536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).