1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine

C13H20FNOS — CID 114066518

IUPAC1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1c(F)cccc1SCCOC
InChIInChI=1S/C13H20FNOS/c1-3-10(15)9-11-12(14)5-4-6-13(11)17-8-7-16-2/h4-6,10H,3,7-9,15H2,1-2H3
InChIKeySIHSELPOOWNQSD-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.84
Rot. Bonds7

About 1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine

1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine (PubChem CID 114066518) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine
PubChem CID114066518
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1c(F)cccc1SCCOC
InChIInChI=1S/C13H20FNOS/c1-3-10(15)9-11-12(14)5-4-6-13(11)17-8-7-16-2/h4-6,10H,3,7-9,15H2,1-2H3
InChIKeySIHSELPOOWNQSD-UHFFFAOYSA-N
XLogP2.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-fluoro-6-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889150
2-fluoro-6-(2-methoxyethylsulfanyl)benzonitrile
CID 71991047
2-fluoro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 79522698
1-[2-(2-methoxyethylsulfanyl)phenyl]propan-2-amine
CID 63818813
1-[(2,6-difluorophenyl)methoxy]butan-2-amine
CID 102548785
1-(2,6-difluoro-3-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889477
1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine
CID 114932102
1-[2-chloro-6-(2-fluorophenoxy)phenyl]butan-2-amine
CID 63817705
1-(2-fluoro-6-pyrazol-1-ylphenyl)butan-2-amine
CID 114066098
(1R)-1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63855818
1-(2,3-difluoro-6-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889458
1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone
CID 63856295

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine?
The IUPAC name of 1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine (CID 114066518) is 1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine is CCC(N)Cc1c(F)cccc1SCCOC.
What is the InChIKey of 1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine?
The InChIKey is SIHSELPOOWNQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-3-10(15)9-11-12(14)5-4-6-13(11)17-8-7-16-2/h4-6,10H,3,7-9,15H2,1-2H3.
What are the key properties of 1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine?
1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine has a molecular weight of 257.37 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(2-methoxyethylsulfanyl)phenyl]butan-2-amine is sourced from PubChem (CID 114066518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).