1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine

C13H20FNS — CID 63818309

IUPAC1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine
SMILESCCCCSc1ccc(F)cc1CC(C)N
InChIInChI=1S/C13H20FNS/c1-3-4-7-16-13-6-5-12(14)9-11(13)8-10(2)15/h5-6,9-10H,3-4,7-8,15H2,1-2H3
InChIKeyQRODUHQQNJRYQI-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.61
Rot. Bonds6

About 1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine

1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine (PubChem CID 63818309) has the molecular formula C13H20FNS and a molecular weight of 241.37 g/mol. Its IUPAC name is 1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine
PubChem CID63818309
Molecular FormulaC13H20FNS
Molecular Weight241.37 g/mol
Exact Mass241.13
IUPAC Name1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine
SMILESCCCCSc1ccc(F)cc1CC(C)N
InChIInChI=1S/C13H20FNS/c1-3-4-7-16-13-6-5-12(14)9-11(13)8-10(2)15/h5-6,9-10H,3-4,7-8,15H2,1-2H3
InChIKeyQRODUHQQNJRYQI-UHFFFAOYSA-N
XLogP3.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine
CID 63370280
5-(2,4-difluorophenyl)sulfanylpentan-2-amine
CID 64615173
1-[5-fluoro-2-(4-methylphenyl)sulfanylphenyl]propan-2-amine
CID 63818759
1-(5-fluoro-2-propoxyphenyl)propan-2-amine
CID 103694484
1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
CID 11461761
(2S)-1-(2-bromo-5-fluorophenyl)propan-2-amine
CID 71270516
1-(2-ethoxy-5-fluorophenyl)propan-2-amine
CID 55254144
4-fluoro-2-nonylsulfanylaniline
CID 79147730
1-(2,4-difluorophenyl)propan-2-amine;hydrochloride
CID 155973682
2-(2-aminopropyl)-5-fluorophenol
CID 83695312
2-[2-(2-aminopropyl)-4-fluorophenoxy]-N-butylacetamide
CID 107700905
3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66128560

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine?
The IUPAC name of 1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine (CID 63818309) is 1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine.
What is the SMILES notation for 1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine?
The canonical SMILES for 1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine is CCCCSc1ccc(F)cc1CC(C)N.
What is the InChIKey of 1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine?
The InChIKey is QRODUHQQNJRYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-3-4-7-16-13-6-5-12(14)9-11(13)8-10(2)15/h5-6,9-10H,3-4,7-8,15H2,1-2H3.
What are the key properties of 1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine?
1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine has a molecular weight of 241.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine is sourced from PubChem (CID 63818309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).