1-(2,3-difluorophenyl)-3-ethylpentan-1-one

C13H16F2O — CID 115795198

IUPAC1-(2,3-difluorophenyl)-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)c1cccc(F)c1F
InChIInChI=1S/C13H16F2O/c1-3-9(4-2)8-12(16)10-6-5-7-11(14)13(10)15/h5-7,9H,3-4,8H2,1-2H3
InChIKeyPZQNXUXZEPPLMK-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.97
Rot. Bonds5

About 1-(2,3-difluorophenyl)-3-ethylpentan-1-one

1-(2,3-difluorophenyl)-3-ethylpentan-1-one (PubChem CID 115795198) has the molecular formula C13H16F2O and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-3-ethylpentan-1-one.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-3-ethylpentan-1-one
PubChem CID115795198
Molecular FormulaC13H16F2O
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-(2,3-difluorophenyl)-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)c1cccc(F)c1F
InChIInChI=1S/C13H16F2O/c1-3-9(4-2)8-12(16)10-6-5-7-11(14)13(10)15/h5-7,9H,3-4,8H2,1-2H3
InChIKeyPZQNXUXZEPPLMK-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one
CID 116576806
2-(butan-2-ylamino)-1-(2,3-difluorophenyl)ethanone
CID 116556091
3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one
CID 114963769
3-ethyl-1-naphthalen-1-ylpentan-1-one
CID 82920782
1-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105101809
2-amino-1-(2,3-difluorophenyl)ethanone;hydrochloride
CID 122360971
2,3-difluoro-N-(3-methylpentan-2-yl)benzamide
CID 62660589
1-(2,3-difluorophenyl)but-3-en-1-one
CID 116659426
ethyl 2,3-difluorobenzoate
CID 2761174
6-amino-1-(2,3-difluorophenyl)-4-methylhexan-1-one
CID 116581531
1-(2,3-difluorophenyl)-4-methylhexan-2-one
CID 114875069

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-3-ethylpentan-1-one?
The IUPAC name of 1-(2,3-difluorophenyl)-3-ethylpentan-1-one (CID 115795198) is 1-(2,3-difluorophenyl)-3-ethylpentan-1-one.
What is the SMILES notation for 1-(2,3-difluorophenyl)-3-ethylpentan-1-one?
The canonical SMILES for 1-(2,3-difluorophenyl)-3-ethylpentan-1-one is CCC(CC)CC(=O)c1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-3-ethylpentan-1-one?
The InChIKey is PZQNXUXZEPPLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O/c1-3-9(4-2)8-12(16)10-6-5-7-11(14)13(10)15/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 1-(2,3-difluorophenyl)-3-ethylpentan-1-one?
1-(2,3-difluorophenyl)-3-ethylpentan-1-one has a molecular weight of 226.27 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-3-ethylpentan-1-one is sourced from PubChem (CID 115795198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).