1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one

C13H16F2O2 — CID 103458391

IUPAC1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one
SMILESCCC(CC)C(O)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H16F2O2/c1-3-8(4-2)12(16)13(17)10-7-9(14)5-6-11(10)15/h5-8,12,16H,3-4H2,1-2H3
InChIKeyLXRUYXWLPNENHV-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.94
Rot. Bonds5

About 1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one

1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one (PubChem CID 103458391) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one
PubChem CID103458391
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one
SMILESCCC(CC)C(O)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H16F2O2/c1-3-8(4-2)12(16)13(17)10-7-9(14)5-6-11(10)15/h5-8,12,16H,3-4H2,1-2H3
InChIKeyLXRUYXWLPNENHV-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456132
2-bromo-1-(2,5-difluorophenyl)pentan-1-one
CID 82254695
1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
CID 116708756
2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone
CID 43412521
1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458428
2-amino-1-(2,5-difluorophenyl)-4-methylpentan-1-one
CID 82048981
2-bromo-1-(2,5-difluorophenyl)-2,2-difluoroethanone
CID 130136879
1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone
CID 107752657
1-(2,5-difluorophenyl)-2-ethoxy-2-phenylethanone
CID 116751709
propyl 2,5-difluorobenzoate
CID 43416946
2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one
CID 116551905
1-(2,5-difluorophenyl)dodecan-1-one
CID 65448171

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one?
The IUPAC name of 1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one (CID 103458391) is 1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one is CCC(CC)C(O)C(=O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one?
The InChIKey is LXRUYXWLPNENHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-3-8(4-2)12(16)13(17)10-7-9(14)5-6-11(10)15/h5-8,12,16H,3-4H2,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one?
1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one has a molecular weight of 242.26 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one is sourced from PubChem (CID 103458391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).