N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine

C15H15F3N2S — CID 63805797

IUPACN-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C15H15F3N2S/c1-2-19-9-11-3-6-13(7-4-11)21-14-8-5-12(10-20-14)15(16,17)18/h3-8,10,19H,2,9H2,1H3
InChIKeyZKGXQUVHWDZUPK-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.36
Rot. Bonds5

About N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine

N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine (PubChem CID 63805797) has the molecular formula C15H15F3N2S and a molecular weight of 312.36 g/mol. Its IUPAC name is N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine
PubChem CID63805797
Molecular FormulaC15H15F3N2S
Molecular Weight312.36 g/mol
Exact Mass312.09
IUPAC NameN-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C15H15F3N2S/c1-2-19-9-11-3-6-13(7-4-11)21-14-8-5-12(10-20-14)15(16,17)18/h3-8,10,19H,2,9H2,1H3
InChIKeyZKGXQUVHWDZUPK-UHFFFAOYSA-N
XLogP4.36
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine (CID 63805797) is N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine is CCNCc1ccc(Sc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine?
The InChIKey is ZKGXQUVHWDZUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2S/c1-2-19-9-11-3-6-13(7-4-11)21-14-8-5-12(10-20-14)15(16,17)18/h3-8,10,19H,2,9H2,1H3.
What are the key properties of N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine?
N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine has a molecular weight of 312.36 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 63805797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).