3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one

C13H15FO2 — CID 106468791

IUPAC3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one
SMILESCc1cc(F)ccc1CC1COCCC1=O
InChIInChI=1S/C13H15FO2/c1-9-6-12(14)3-2-10(9)7-11-8-16-5-4-13(11)15/h2-3,6,11H,4-5,7-8H2,1H3
InChIKeyNFLHXQAZJKBOSB-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.28
Rot. Bonds2

About 3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one

3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one (PubChem CID 106468791) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one
PubChem CID106468791
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one
SMILESCc1cc(F)ccc1CC1COCCC1=O
InChIInChI=1S/C13H15FO2/c1-9-6-12(14)3-2-10(9)7-11-8-16-5-4-13(11)15/h2-3,6,11H,4-5,7-8H2,1H3
InChIKeyNFLHXQAZJKBOSB-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-fluorophenyl)methyl]oxan-4-one
CID 71648918
2-[(4-fluoro-2-methylphenyl)methyl]-4-methylcyclohexan-1-one
CID 114346454
3-[(2,3-difluorophenyl)methyl]oxan-4-one
CID 106468736
3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one
CID 106468696
3-[(4-fluoro-2-methylphenyl)methyl]cyclobutan-1-amine
CID 130531868
N-[(4-fluoro-2-methylphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 62134262
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
3-[(4-fluoro-2-methylphenyl)methyl]-2-methylcyclopentan-1-amine
CID 114349423
3-[(5-bromofuran-3-yl)methyl]oxan-4-one
CID 130718317
1-[(3-chloro-2-methylcyclopentyl)methyl]-4-fluoro-2-methylbenzene
CID 114349477
2-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 64955508
3-[(1,3-diethylpyrazol-5-yl)methyl]oxan-4-one
CID 106468863

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one (CID 106468791) is 3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one is Cc1cc(F)ccc1CC1COCCC1=O.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one?
The InChIKey is NFLHXQAZJKBOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c1-9-6-12(14)3-2-10(9)7-11-8-16-5-4-13(11)15/h2-3,6,11H,4-5,7-8H2,1H3.
What are the key properties of 3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one?
3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one has a molecular weight of 222.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)methyl]oxan-4-one is sourced from PubChem (CID 106468791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).