1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine

C14H18F3NS — CID 18722972

IUPAC1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine
SMILESCN1CCC(Sc2ccc(CC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H18F3NS/c1-18-8-6-13(7-9-18)19-12-4-2-11(3-5-12)10-14(15,16)17/h2-5,13H,6-10H2,1H3
InChIKeyJLKGQRYSOAJHAY-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.98
Rot. Bonds3

About 1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine

1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine (PubChem CID 18722972) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine.

Molecular Properties

Compound Name1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine
PubChem CID18722972
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine
SMILESCN1CCC(Sc2ccc(CC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H18F3NS/c1-18-8-6-13(7-9-18)19-12-4-2-11(3-5-12)10-14(15,16)17/h2-5,13H,6-10H2,1H3
InChIKeyJLKGQRYSOAJHAY-UHFFFAOYSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine?
The IUPAC name of 1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine (CID 18722972) is 1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine.
What is the SMILES notation for 1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine?
The canonical SMILES for 1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine is CN1CCC(Sc2ccc(CC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine?
The InChIKey is JLKGQRYSOAJHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS/c1-18-8-6-13(7-9-18)19-12-4-2-11(3-5-12)10-14(15,16)17/h2-5,13H,6-10H2,1H3.
What are the key properties of 1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine?
1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine has a molecular weight of 289.37 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]sulfanylpiperidine is sourced from PubChem (CID 18722972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).