2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine

C13H20FNOS — CID 95770869

IUPAC2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine
SMILESCC(C)(C)[S@](=O)CCNCc1cccc(F)c1
InChIInChI=1S/C13H20FNOS/c1-13(2,3)17(16)8-7-15-10-11-5-4-6-12(14)9-11/h4-6,9,15H,7-8,10H2,1-3H3/t17-/m1/s1
InChIKeyCUIAUEGXKSZWAG-QGZVFWFLSA-N
MW257.37 g/mol
LogP2.46
Rot. Bonds5

About 2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine

2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine (PubChem CID 95770869) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine
PubChem CID95770869
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine
SMILESCC(C)(C)[S@](=O)CCNCc1cccc(F)c1
InChIInChI=1S/C13H20FNOS/c1-13(2,3)17(16)8-7-15-10-11-5-4-6-12(14)9-11/h4-6,9,15H,7-8,10H2,1-3H3/t17-/m1/s1
InChIKeyCUIAUEGXKSZWAG-QGZVFWFLSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.46
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

N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711826
2-[(3-fluorophenyl)methylamino]ethanol
CID 10866749
5-[(3-fluorophenyl)methylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064047
N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 71930850
methyl 3-[(3-fluorophenyl)methylamino]propanoate
CID 43088302
3-[(3-fluorophenyl)methylamino]propan-1-ol
CID 28714303
(2R)-4-[(3-fluorophenyl)methylamino]butan-2-ol
CID 96500370
3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 115363424
N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723148
3-[(3-fluorophenyl)methylamino]-2,2-dimethylpropanamide
CID 115582738
2-[(3-fluorophenyl)methylamino]acetaldehyde
CID 115222993
N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 95623396

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine (CID 95770869) is 2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine is CC(C)(C)[S@](=O)CCNCc1cccc(F)c1.
What is the InChIKey of 2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine?
The InChIKey is CUIAUEGXKSZWAG-QGZVFWFLSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-13(2,3)17(16)8-7-15-10-11-5-4-6-12(14)9-11/h4-6,9,15H,7-8,10H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine?
2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine has a molecular weight of 257.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 95770869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).