4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine

C18H16F3NS — CID 11290595

IUPAC4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine
SMILESFC(F)(F)c1ccccc1Sc1ccccc1C1=CCNCC1
InChIInChI=1S/C18H16F3NS/c19-18(20,21)15-6-2-4-8-17(15)23-16-7-3-1-5-14(16)13-9-11-22-12-10-13/h1-9,22H,10-12H2
InChIKeyDXBYFQFXSMVUHI-UHFFFAOYSA-N
MW335.39 g/mol
LogP5.23
Rot. Bonds3

About 4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine

4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 11290595) has the molecular formula C18H16F3NS and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine
PubChem CID11290595
Molecular FormulaC18H16F3NS
Molecular Weight335.39 g/mol
Exact Mass335.10
IUPAC Name4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine
SMILESFC(F)(F)c1ccccc1Sc1ccccc1C1=CCNCC1
InChIInChI=1S/C18H16F3NS/c19-18(20,21)15-6-2-4-8-17(15)23-16-7-3-1-5-14(16)13-9-11-22-12-10-13/h1-9,22H,10-12H2
InChIKeyDXBYFQFXSMVUHI-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.39
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine (CID 11290595) is 4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine is FC(F)(F)c1ccccc1Sc1ccccc1C1=CCNCC1.
What is the InChIKey of 4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is DXBYFQFXSMVUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NS/c19-18(20,21)15-6-2-4-8-17(15)23-16-7-3-1-5-14(16)13-9-11-22-12-10-13/h1-9,22H,10-12H2.
What are the key properties of 4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 335.39 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 11290595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).