3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one

C14H19FO2 — CID 115002060

IUPAC3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one
SMILESCCCCOCCC(=O)c1cc(F)ccc1C
InChIInChI=1S/C14H19FO2/c1-3-4-8-17-9-7-14(16)13-10-12(15)6-5-11(13)2/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyWMPJKTOGWRCPGC-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.52
Rot. Bonds7

About 3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one

3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one (PubChem CID 115002060) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one
PubChem CID115002060
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one
SMILESCCCCOCCC(=O)c1cc(F)ccc1C
InChIInChI=1S/C14H19FO2/c1-3-4-8-17-9-7-14(16)13-10-12(15)6-5-11(13)2/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyWMPJKTOGWRCPGC-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.52
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

1-(5-fluoro-2-methylphenyl)pentan-1-one
CID 62622324
3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one
CID 55154689
1-(5-fluoro-2-methylphenyl)-2-propoxyethanone
CID 62791964
1-(5-fluoro-2-methoxyphenyl)-3-propoxypropan-1-one
CID 105125146
2-(2-aminoethoxy)-1-(5-fluoro-2-methylphenyl)ethanone
CID 116590821
1-(5-fluoro-2-methylphenyl)-5-methylhexan-1-one
CID 83157845
1-(4-fluoro-2-methylphenyl)hexan-1-one
CID 71197787
3-butoxy-1-(2-methoxyphenyl)propan-1-one
CID 55096402
1-[2-(2-butoxyethoxy)-5-fluorophenyl]ethanone
CID 29003149
5-amino-1-(5-fluoro-2-methylphenyl)hexan-1-one
CID 116610017
5-fluoro-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzamide
CID 113364744
N-(3-butoxypropyl)-4-fluoro-2-hydroxybenzamide
CID 103829628

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one?
The IUPAC name of 3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one (CID 115002060) is 3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one.
What is the SMILES notation for 3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one?
The canonical SMILES for 3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one is CCCCOCCC(=O)c1cc(F)ccc1C.
What is the InChIKey of 3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one?
The InChIKey is WMPJKTOGWRCPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2/c1-3-4-8-17-9-7-14(16)13-10-12(15)6-5-11(13)2/h5-6,10H,3-4,7-9H2,1-2H3.
What are the key properties of 3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one?
3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one has a molecular weight of 238.30 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one is sourced from PubChem (CID 115002060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).