1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one

C12H15FO3 — CID 117325240

IUPAC1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one
SMILESCOc1c(C)cc(CC(C)=O)c(F)c1OC
InChIInChI=1S/C12H15FO3/c1-7-5-9(6-8(2)14)10(13)12(16-4)11(7)15-3/h5H,6H2,1-4H3
InChIKeyNRZAQSNMDATLPH-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.28
Rot. Bonds4

About 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one

1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one (PubChem CID 117325240) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one
PubChem CID117325240
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one
SMILESCOc1c(C)cc(CC(C)=O)c(F)c1OC
InChIInChI=1S/C12H15FO3/c1-7-5-9(6-8(2)14)10(13)12(16-4)11(7)15-3/h5H,6H2,1-4H3
InChIKeyNRZAQSNMDATLPH-UHFFFAOYSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-ol
CID 117328885
1-(3-chloro-2-hydroxy-4-methoxy-5-methylphenyl)propan-2-one
CID 84792455
O-[2-(2-fluoro-3,4-dimethoxy-5-methylphenyl)ethyl]hydroxylamine
CID 117330365
1-(3,5-difluoro-2-methoxyphenyl)propan-2-one
CID 83880632
1-(2,4-dimethoxy-5-methylphenyl)propan-2-one
CID 24721213
1-(2-fluoro-3-hydroxy-5-methoxyphenyl)propan-2-one
CID 117287584
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457
2-fluoro-3,4-dimethoxy-5-methylbenzaldehyde
CID 105451300
1-(6-bromo-3-methoxy-2,4-dimethylphenyl)propan-2-one
CID 117430448
1-(3-hydroxy-2-methoxy-4-methylphenyl)propan-2-one
CID 117284457
2-(2-fluoro-3-methoxy-4-methylphenyl)acetic acid
CID 171019420
3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439274

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one?
The IUPAC name of 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one (CID 117325240) is 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one.
What is the SMILES notation for 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one?
The canonical SMILES for 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one is COc1c(C)cc(CC(C)=O)c(F)c1OC.
What is the InChIKey of 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one?
The InChIKey is NRZAQSNMDATLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-7-5-9(6-8(2)14)10(13)12(16-4)11(7)15-3/h5H,6H2,1-4H3.
What are the key properties of 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one?
1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one has a molecular weight of 226.25 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)propan-2-one is sourced from PubChem (CID 117325240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).