4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one

C12H15FO2 — CID 105372301

IUPAC4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one
SMILESCOCC(=O)CCc1cc(F)ccc1C
InChIInChI=1S/C12H15FO2/c1-9-3-5-11(13)7-10(9)4-6-12(14)8-15-2/h3,5,7H,4,6,8H2,1-2H3
InChIKeyBNUOEDDGZBWHFJ-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.28
Rot. Bonds5

About 4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one

4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one (PubChem CID 105372301) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one.

Molecular Properties

Compound Name4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one
PubChem CID105372301
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one
SMILESCOCC(=O)CCc1cc(F)ccc1C
InChIInChI=1S/C12H15FO2/c1-9-3-5-11(13)7-10(9)4-6-12(14)8-15-2/h3,5,7H,4,6,8H2,1-2H3
InChIKeyBNUOEDDGZBWHFJ-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one?
The IUPAC name of 4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one (CID 105372301) is 4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one.
What is the SMILES notation for 4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one?
The canonical SMILES for 4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one is COCC(=O)CCc1cc(F)ccc1C.
What is the InChIKey of 4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one?
The InChIKey is BNUOEDDGZBWHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-9-3-5-11(13)7-10(9)4-6-12(14)8-15-2/h3,5,7H,4,6,8H2,1-2H3.
What are the key properties of 4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one?
4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one has a molecular weight of 210.25 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-one is sourced from PubChem (CID 105372301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).