1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one

C13H18FNO2 — CID 116562712

IUPAC1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one
SMILESCCCNCC(=O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-3-6-15-9-11(16)7-10-4-5-13(17-2)12(14)8-10/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyHNBVTCWUKADEIA-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.95
Rot. Bonds7

About 1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one

1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one (PubChem CID 116562712) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one
PubChem CID116562712
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one
SMILESCCCNCC(=O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-3-6-15-9-11(16)7-10-4-5-13(17-2)12(14)8-10/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyHNBVTCWUKADEIA-UHFFFAOYSA-N
XLogP1.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.95
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

1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one
CID 116562954
1-(cyclopropylmethylamino)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 116557505
1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
1-anilino-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 116555256
5-(3-fluoro-4-methoxyphenyl)-4-methyl-N-propylpent-3-en-1-amine
CID 79598736
1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one
CID 62620066
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
N-(2,2-difluoro-3-hydroxypropyl)-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 104858213
2-(3-fluoro-4-methoxyphenyl)-N-(3-methoxypropyl)acetamide
CID 110766984
ethyl 2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]propanoate
CID 47368271
(2S)-2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]pentanoic acid
CID 107564593
1-(2-bromophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62829143

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one (CID 116562712) is 1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one is CCCNCC(=O)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one?
The InChIKey is HNBVTCWUKADEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-3-6-15-9-11(16)7-10-4-5-13(17-2)12(14)8-10/h4-5,8,15H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one?
1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one has a molecular weight of 239.29 g/mol, XLogP of 1.95, 7 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)-3-(propylamino)propan-2-one is sourced from PubChem (CID 116562712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).