4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine

C19H18F3NS — CID 11416793

IUPAC4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine
SMILESCc1ccc(Sc2cccc(C(F)(F)F)c2)c(C2=CCNCC2)c1
InChIInChI=1S/C19H18F3NS/c1-13-5-6-18(17(11-13)14-7-9-23-10-8-14)24-16-4-2-3-15(12-16)19(20,21)22/h2-7,11-12,23H,8-10H2,1H3
InChIKeyUHJRUPGENMMSAE-UHFFFAOYSA-N
MW349.42 g/mol
LogP5.54
Rot. Bonds3

About 4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine

4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 11416793) has the molecular formula C19H18F3NS and a molecular weight of 349.42 g/mol. Its IUPAC name is 4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine
PubChem CID11416793
Molecular FormulaC19H18F3NS
Molecular Weight349.42 g/mol
Exact Mass349.11
IUPAC Name4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine
SMILESCc1ccc(Sc2cccc(C(F)(F)F)c2)c(C2=CCNCC2)c1
InChIInChI=1S/C19H18F3NS/c1-13-5-6-18(17(11-13)14-7-9-23-10-8-14)24-16-4-2-3-15(12-16)19(20,21)22/h2-7,11-12,23H,8-10H2,1H3
InChIKeyUHJRUPGENMMSAE-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.42
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine (CID 11416793) is 4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine is Cc1ccc(Sc2cccc(C(F)(F)F)c2)c(C2=CCNCC2)c1.
What is the InChIKey of 4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is UHJRUPGENMMSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NS/c1-13-5-6-18(17(11-13)14-7-9-23-10-8-14)24-16-4-2-3-15(12-16)19(20,21)22/h2-7,11-12,23H,8-10H2,1H3.
What are the key properties of 4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 349.42 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 11416793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).