N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine

C15H15F3N2S — CID 62576697

IUPACN-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine
SMILESFC(F)(F)c1ccc(SCCNCc2ccccc2)nc1
InChIInChI=1S/C15H15F3N2S/c16-15(17,18)13-6-7-14(20-11-13)21-9-8-19-10-12-4-2-1-3-5-12/h1-7,11,19H,8-10H2
InChIKeyRFLHOJNDBTUHGY-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.98
Rot. Bonds6

About N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine

N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine (PubChem CID 62576697) has the molecular formula C15H15F3N2S and a molecular weight of 312.36 g/mol. Its IUPAC name is N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine
PubChem CID62576697
Molecular FormulaC15H15F3N2S
Molecular Weight312.36 g/mol
Exact Mass312.09
IUPAC NameN-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine
SMILESFC(F)(F)c1ccc(SCCNCc2ccccc2)nc1
InChIInChI=1S/C15H15F3N2S/c16-15(17,18)13-6-7-14(20-11-13)21-9-8-19-10-12-4-2-1-3-5-12/h1-7,11,19H,8-10H2
InChIKeyRFLHOJNDBTUHGY-UHFFFAOYSA-N
XLogP3.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine?
The IUPAC name of N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine (CID 62576697) is N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine.
What is the SMILES notation for N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine?
The canonical SMILES for N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine is FC(F)(F)c1ccc(SCCNCc2ccccc2)nc1.
What is the InChIKey of N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine?
The InChIKey is RFLHOJNDBTUHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2S/c16-15(17,18)13-6-7-14(20-11-13)21-9-8-19-10-12-4-2-1-3-5-12/h1-7,11,19H,8-10H2.
What are the key properties of N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine?
N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine has a molecular weight of 312.36 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine is sourced from PubChem (CID 62576697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).