1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one

C13H17FO2 — CID 114347367

IUPAC1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one
SMILESCCC(OC)C(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C13H17FO2/c1-4-13(16-3)12(15)8-10-5-6-11(14)7-9(10)2/h5-7,13H,4,8H2,1-3H3
InChIKeyCTKMKLGIAYCXNE-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.67
Rot. Bonds5

About 1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one

1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one (PubChem CID 114347367) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one
PubChem CID114347367
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one
SMILESCCC(OC)C(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C13H17FO2/c1-4-13(16-3)12(15)8-10-5-6-11(14)7-9(10)2/h5-7,13H,4,8H2,1-3H3
InChIKeyCTKMKLGIAYCXNE-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-difluoro-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347353
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one
CID 103311604
1-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-methoxypropan-2-one
CID 114347373
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
CID 114350390
1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one
CID 116707531
1-cyclopropyl-1-ethoxy-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347374
3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one
CID 114350472
3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one
CID 79493020
ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one
CID 114347174

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one (CID 114347367) is 1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one is CCC(OC)C(=O)Cc1ccc(F)cc1C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one?
The InChIKey is CTKMKLGIAYCXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-4-13(16-3)12(15)8-10-5-6-11(14)7-9(10)2/h5-7,13H,4,8H2,1-3H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one?
1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one has a molecular weight of 224.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one is sourced from PubChem (CID 114347367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).