1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one

C13H17FO2 — CID 103453932

IUPAC1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one
SMILESCCCC(O)C(=O)Cc1cc(F)ccc1C
InChIInChI=1S/C13H17FO2/c1-3-4-12(15)13(16)8-10-7-11(14)6-5-9(10)2/h5-7,12,15H,3-4,8H2,1-2H3
InChIKeyWNWHKJXCKQYMRF-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.41
Rot. Bonds5

About 1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one

1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one (PubChem CID 103453932) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one
PubChem CID103453932
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one
SMILESCCCC(O)C(=O)Cc1cc(F)ccc1C
InChIInChI=1S/C13H17FO2/c1-3-4-12(15)13(16)8-10-7-11(14)6-5-9(10)2/h5-7,12,15H,3-4,8H2,1-2H3
InChIKeyWNWHKJXCKQYMRF-UHFFFAOYSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-1-(5-fluoro-2-methylphenyl)hexan-2-one
CID 105376591
3-ethyl-1-(5-fluoro-2-methylphenyl)heptan-2-one
CID 105376810
1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one
CID 105376561
1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one
CID 103453798
2-[(5-fluoro-2-methylphenyl)methyl]-N-methylpentan-1-amine
CID 105374860
1-(5-fluoro-2-methylphenyl)but-3-en-2-one
CID 103453632
1-(4-ethylphenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373157
2-[(5-fluoro-2-methylphenyl)methyl]butanoic acid
CID 105372500
ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916
3-[(5-fluoro-2-methylphenyl)methylamino]-2-hydroxypropanamide
CID 106171518
1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one
CID 105373359
4-(ethylamino)-1-(5-fluoro-2-methylphenyl)pentan-2-one
CID 105376567

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one (CID 103453932) is 1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one is CCCC(O)C(=O)Cc1cc(F)ccc1C.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one?
The InChIKey is WNWHKJXCKQYMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-3-4-12(15)13(16)8-10-7-11(14)6-5-9(10)2/h5-7,12,15H,3-4,8H2,1-2H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one?
1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one has a molecular weight of 224.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-3-hydroxyhexan-2-one is sourced from PubChem (CID 103453932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).