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

C14H19FO — CID 114346459

IUPAC3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one
SMILESCC(=O)C(Cc1ccc(F)cc1C)C(C)C
InChIInChI=1S/C14H19FO/c1-9(2)14(11(4)16)8-12-5-6-13(15)7-10(12)3/h5-7,9,14H,8H2,1-4H3
InChIKeyVJIIMQCHUJPSSN-UHFFFAOYSA-N
MW222.30 g/mol
LogP3.54
Rot. Bonds4

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

3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one (PubChem CID 114346459) has the molecular formula C14H19FO and a molecular weight of 222.30 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one
PubChem CID114346459
Molecular FormulaC14H19FO
Molecular Weight222.30 g/mol
Exact Mass222.14
IUPAC Name3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one
SMILESCC(=O)C(Cc1ccc(F)cc1C)C(C)C
InChIInChI=1S/C14H19FO/c1-9(2)14(11(4)16)8-12-5-6-13(15)7-10(12)3/h5-7,9,14H,8H2,1-4H3
InChIKeyVJIIMQCHUJPSSN-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-fluoro-2-methylphenyl)propan-2-ol
CID 91636360
2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
CID 62393913
3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one
CID 103344079
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
2-amino-3-(4-fluoro-2-methylphenyl)propan-1-ol
CID 115649532
1,1-difluoro-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347353
3-(4-fluoro-2-methylphenyl)-2-methylpropanal
CID 64665995
1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene
CID 114349908
4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
CID 114350390
ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916
1-(3-bromo-2-methylpropyl)-4-fluoro-2-methylbenzene
CID 64671392
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one (CID 114346459) is 3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one is CC(=O)C(Cc1ccc(F)cc1C)C(C)C.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one?
The InChIKey is VJIIMQCHUJPSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO/c1-9(2)14(11(4)16)8-12-5-6-13(15)7-10(12)3/h5-7,9,14H,8H2,1-4H3.
What are the key properties of 3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one?
3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one has a molecular weight of 222.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one is sourced from PubChem (CID 114346459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).