(1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine

C12H18FNS — CID 63370280

IUPAC(1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine
SMILESCCCCSc1ccc(F)cc1[C@@H](C)N
InChIInChI=1S/C12H18FNS/c1-3-4-7-15-12-6-5-10(13)8-11(12)9(2)14/h5-6,8-9H,3-4,7,14H2,1-2H3/t9-/m1/s1
InChIKeyUFEZFHBZUGGBQU-SECBINFHSA-N
MW227.35 g/mol
LogP3.74
Rot. Bonds5

About (1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine

(1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine (PubChem CID 63370280) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is (1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine
PubChem CID63370280
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name(1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine
SMILESCCCCSc1ccc(F)cc1[C@@H](C)N
InChIInChI=1S/C12H18FNS/c1-3-4-7-15-12-6-5-10(13)8-11(12)9(2)14/h5-6,8-9H,3-4,7,14H2,1-2H3/t9-/m1/s1
InChIKeyUFEZFHBZUGGBQU-SECBINFHSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine 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-(5-bromo-2-butylsulfanylphenyl)ethanamine
CID 82969612
1-(2-butylsulfanyl-5-fluorophenyl)propan-2-amine
CID 63818309
3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanylpropan-1-ol
CID 79026882
3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol
CID 79026833
1-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 43189308
3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol
CID 79682177
1-(5-fluoro-2-propylsulfanylphenyl)-N-methylethanamine
CID 43286109
(1R)-1-(5-fluoro-2-pentoxyphenyl)ethanamine
CID 63370186
2-[(1S)-1-aminoethyl]-N,N-dibutyl-4-fluoroaniline
CID 28983277
(1R)-1-[5-fluoro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 63371638
(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-5-fluorophenyl]ethanamine
CID 103288661
5-(2,4-difluorophenyl)sulfanylpentan-2-amine
CID 64615173

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine?
The IUPAC name of (1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine (CID 63370280) is (1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine.
What is the SMILES notation for (1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine?
The canonical SMILES for (1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine is CCCCSc1ccc(F)cc1[C@@H](C)N.
What is the InChIKey of (1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine?
The InChIKey is UFEZFHBZUGGBQU-SECBINFHSA-N. The full InChI is InChI=1S/C12H18FNS/c1-3-4-7-15-12-6-5-10(13)8-11(12)9(2)14/h5-6,8-9H,3-4,7,14H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine?
(1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine has a molecular weight of 227.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine is sourced from PubChem (CID 63370280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).