3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one

C14H19FO3 — CID 103446967

IUPAC3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one
SMILESCCC(O)(CC)C(=O)Cc1cccc(OC)c1F
InChIInChI=1S/C14H19FO3/c1-4-14(17,5-2)12(16)9-10-7-6-8-11(18-3)13(10)15/h6-8,17H,4-5,9H2,1-3H3
InChIKeyIHQJJSWZYUVGDU-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.50
Rot. Bonds6

About 3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one

3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one (PubChem CID 103446967) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is 3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one.

Molecular Properties

Compound Name3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one
PubChem CID103446967
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one
SMILESCCC(O)(CC)C(=O)Cc1cccc(OC)c1F
InChIInChI=1S/C14H19FO3/c1-4-14(17,5-2)12(16)9-10-7-6-8-11(18-3)13(10)15/h6-8,17H,4-5,9H2,1-3H3
InChIKeyIHQJJSWZYUVGDU-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
CID 116593098
3-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-ol
CID 104793017
1-(2-fluoro-3-methoxyphenyl)-3-methoxypropan-2-one
CID 104793398
2-(2-fluoro-3-methoxyphenyl)-1-(4-methoxyphenyl)ethanone
CID 104793354
2-ethyl-2-[(2-fluoro-3-methoxyphenyl)methyl]butan-1-ol
CID 113453954
1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one
CID 103453798
2-(2-fluoro-3-methoxyphenyl)-1-(2-methylphenyl)ethanone
CID 113453726
5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one
CID 116571457
2-(difluoromethoxy)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
CID 158318334
6-(2-fluoro-3-methoxyphenyl)hexan-3-one
CID 104795064
1-(2,5-difluorophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 104793432
1-(2-aminophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 113453735

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one?
The IUPAC name of 3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one (CID 103446967) is 3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one.
What is the SMILES notation for 3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one?
The canonical SMILES for 3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one is CCC(O)(CC)C(=O)Cc1cccc(OC)c1F.
What is the InChIKey of 3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one?
The InChIKey is IHQJJSWZYUVGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-4-14(17,5-2)12(16)9-10-7-6-8-11(18-3)13(10)15/h6-8,17H,4-5,9H2,1-3H3.
What are the key properties of 3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one?
3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one has a molecular weight of 254.30 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one is sourced from PubChem (CID 103446967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).