1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one

C13H17FO3 — CID 103453798

IUPAC1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one
SMILESCCCC(O)C(=O)Cc1cccc(OC)c1F
InChIInChI=1S/C13H17FO3/c1-3-5-10(15)11(16)8-9-6-4-7-12(17-2)13(9)14/h4,6-7,10,15H,3,5,8H2,1-2H3
InChIKeyLTNFZJJTNFUYEY-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.11
Rot. Bonds6

About 1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one

1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one (PubChem CID 103453798) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one.

Molecular Properties

Compound Name1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one
PubChem CID103453798
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one
SMILESCCCC(O)C(=O)Cc1cccc(OC)c1F
InChIInChI=1S/C13H17FO3/c1-3-5-10(15)11(16)8-9-6-4-7-12(17-2)13(9)14/h4,6-7,10,15H,3,5,8H2,1-2H3
InChIKeyLTNFZJJTNFUYEY-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one
CID 116612356
3-cyclopropyl-1-(2-fluoro-3-methoxyphenyl)butan-2-one
CID 115800224
1-(2-fluoro-3-methoxyphenyl)-3-methoxypropan-2-one
CID 104793398
1-(2,3-dichlorophenyl)-3-hydroxyhexan-2-one
CID 107308073
6-(2-fluoro-3-methoxyphenyl)hexan-3-ol
CID 104795145
3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one
CID 103446967
2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104792787
4-amino-1-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 116555997
4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
CID 104795667
N-ethyl-2-[(2-fluoro-3-methoxyphenyl)methyl]pentan-1-amine
CID 113453859
1-(2-fluoro-3-methoxyphenyl)pentane-1,2-diol
CID 103454923
2-(2-fluoro-3-methoxyphenyl)-1-(4-methoxyphenyl)ethanone
CID 104793354

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one?
The IUPAC name of 1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one (CID 103453798) is 1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one.
What is the SMILES notation for 1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one?
The canonical SMILES for 1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one is CCCC(O)C(=O)Cc1cccc(OC)c1F.
What is the InChIKey of 1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one?
The InChIKey is LTNFZJJTNFUYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-3-5-10(15)11(16)8-9-6-4-7-12(17-2)13(9)14/h4,6-7,10,15H,3,5,8H2,1-2H3.
What are the key properties of 1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one?
1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one has a molecular weight of 240.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one is sourced from PubChem (CID 103453798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).