6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one

C13H18FNO2 — CID 116549979

IUPAC6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one
SMILESCOc1ccc(C(=O)CCCCCN)cc1F
InChIInChI=1S/C13H18FNO2/c1-17-13-7-6-10(9-11(13)14)12(16)5-3-2-4-8-15/h6-7,9H,2-5,8,15H2,1H3
InChIKeyIITBMJLITPNHIJ-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.54
Rot. Bonds7

About 6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one

6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one (PubChem CID 116549979) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one.

Molecular Properties

Compound Name6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one
PubChem CID116549979
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one
SMILESCOc1ccc(C(=O)CCCCCN)cc1F
InChIInChI=1S/C13H18FNO2/c1-17-13-7-6-10(9-11(13)14)12(16)5-3-2-4-8-15/h6-7,9H,2-5,8,15H2,1H3
InChIKeyIITBMJLITPNHIJ-UHFFFAOYSA-N
XLogP2.54
TPSA52.32 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 ≤ 52.54
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
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
N-[11-(3-fluoro-4-methoxyphenyl)-11-oxoundecyl]acetamide
CID 18434110
1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one
CID 116555583
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
3-amino-1-(4-fluoro-3-methoxyphenyl)propan-1-one
CID 82606899
7-amino-1-(3,4-dimethylphenyl)heptan-1-one
CID 116551492
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-(4-fluoro-3-methoxyphenyl)decan-1-one
CID 114966463
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one?
The IUPAC name of 6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one (CID 116549979) is 6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one.
What is the SMILES notation for 6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one?
The canonical SMILES for 6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one is COc1ccc(C(=O)CCCCCN)cc1F.
What is the InChIKey of 6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one?
The InChIKey is IITBMJLITPNHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-17-13-7-6-10(9-11(13)14)12(16)5-3-2-4-8-15/h6-7,9H,2-5,8,15H2,1H3.
What are the key properties of 6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one?
6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one has a molecular weight of 239.29 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one is sourced from PubChem (CID 116549979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).