6-(3-fluoro-4-methylphenoxy)hexan-3-one

C13H17FO2 — CID 107169821

IUPAC6-(3-fluoro-4-methylphenoxy)hexan-3-one
SMILESCCC(=O)CCCOc1ccc(C)c(F)c1
InChIInChI=1S/C13H17FO2/c1-3-11(15)5-4-8-16-12-7-6-10(2)13(14)9-12/h6-7,9H,3-5,8H2,1-2H3
InChIKeyBEDFPXRUPSBPLA-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.27
Rot. Bonds6

About 6-(3-fluoro-4-methylphenoxy)hexan-3-one

6-(3-fluoro-4-methylphenoxy)hexan-3-one (PubChem CID 107169821) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 6-(3-fluoro-4-methylphenoxy)hexan-3-one.

Molecular Properties

Compound Name6-(3-fluoro-4-methylphenoxy)hexan-3-one
PubChem CID107169821
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name6-(3-fluoro-4-methylphenoxy)hexan-3-one
SMILESCCC(=O)CCCOc1ccc(C)c(F)c1
InChIInChI=1S/C13H17FO2/c1-3-11(15)5-4-8-16-12-7-6-10(2)13(14)9-12/h6-7,9H,3-5,8H2,1-2H3
InChIKeyBEDFPXRUPSBPLA-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-4-methylphenoxy)propan-1-ol
CID 107170036
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
6-(3-fluorophenoxy)hexan-3-one
CID 106801939
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
2-fluoro-4-(2-methoxyethoxy)-1-methylbenzene
CID 21363868
6-(4-fluoro-2-methylphenoxy)hexan-3-one
CID 106802146
ethyl 5-(3-fluoro-4-methylphenoxy)-4-oxopentanoate
CID 107169765
9-(3-fluoro-4-methylphenoxy)nonane-1-thiol
CID 107171679
2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene
CID 107171353
ethane;2-(3-fluoro-4-methylphenoxy)acetic acid
CID 155714293
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one
CID 122542604

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-methylphenoxy)hexan-3-one?
The IUPAC name of 6-(3-fluoro-4-methylphenoxy)hexan-3-one (CID 107169821) is 6-(3-fluoro-4-methylphenoxy)hexan-3-one.
What is the SMILES notation for 6-(3-fluoro-4-methylphenoxy)hexan-3-one?
The canonical SMILES for 6-(3-fluoro-4-methylphenoxy)hexan-3-one is CCC(=O)CCCOc1ccc(C)c(F)c1.
What is the InChIKey of 6-(3-fluoro-4-methylphenoxy)hexan-3-one?
The InChIKey is BEDFPXRUPSBPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-3-11(15)5-4-8-16-12-7-6-10(2)13(14)9-12/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 6-(3-fluoro-4-methylphenoxy)hexan-3-one?
6-(3-fluoro-4-methylphenoxy)hexan-3-one has a molecular weight of 224.28 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-methylphenoxy)hexan-3-one is sourced from PubChem (CID 107169821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).