1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one

C12H16FNO2 — CID 116555583

IUPAC1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-14-7-3-4-11(15)9-5-6-12(16-2)10(13)8-9/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyKDNVODDORDYMAQ-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.02
Rot. Bonds6

About 1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one

1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one (PubChem CID 116555583) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one
PubChem CID116555583
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-14-7-3-4-11(15)9-5-6-12(16-2)10(13)8-9/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyKDNVODDORDYMAQ-UHFFFAOYSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 116571948
1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418
6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one
CID 116549979
N-[11-(3-fluoro-4-methoxyphenyl)-11-oxoundecyl]acetamide
CID 18434110
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352903
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 105097300
1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one
CID 146006736
1-(3-fluoro-4-methoxyphenyl)-3-phenylpropan-1-one
CID 43474033
2-(3,4-dimethylphenyl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 62551978
4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione
CID 15484969

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one (CID 116555583) is 1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one is CNCCCC(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one?
The InChIKey is KDNVODDORDYMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-14-7-3-4-11(15)9-5-6-12(16-2)10(13)8-9/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one?
1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one has a molecular weight of 225.26 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one is sourced from PubChem (CID 116555583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).