3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one

C13H18FNO2 — CID 62023874

IUPAC3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
SMILESCOc1ccc(CN(C)C(C)C(C)=O)cc1F
InChIInChI=1S/C13H18FNO2/c1-9(10(2)16)15(3)8-11-5-6-13(17-4)12(14)7-11/h5-7,9H,8H2,1-4H3
InChIKeyUVYSRFIXMQFYIA-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.24
Rot. Bonds5

About 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one

3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one (PubChem CID 62023874) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
PubChem CID62023874
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
SMILESCOc1ccc(CN(C)C(C)C(C)=O)cc1F
InChIInChI=1S/C13H18FNO2/c1-9(10(2)16)15(3)8-11-5-6-13(17-4)12(14)7-11/h5-7,9H,8H2,1-4H3
InChIKeyUVYSRFIXMQFYIA-UHFFFAOYSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 8681047
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795725
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-phenylpropanamide
CID 18191621
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 9432375
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 18088306
N-cyclohexyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795729
(2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 9432288
(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)propanamide
CID 9432531
methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate
CID 46690122
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]but-3-enoic acid
CID 114242420
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 94453979
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
CID 54867216

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one (CID 62023874) is 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one is COc1ccc(CN(C)C(C)C(C)=O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one?
The InChIKey is UVYSRFIXMQFYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(10(2)16)15(3)8-11-5-6-13(17-4)12(14)7-11/h5-7,9H,8H2,1-4H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one?
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one has a molecular weight of 239.29 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one is sourced from PubChem (CID 62023874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).