4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine

C15H19ClF3NOS — CID 168879276

IUPAC4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine
SMILESCSN1CCC(COc2ccc(CCl)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H19ClF3NOS/c1-22-20-6-4-11(5-7-20)10-21-14-3-2-12(9-16)8-13(14)15(17,18)19/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyXYFQGUSZJVLNOZ-UHFFFAOYSA-N
MW353.84 g/mol
LogP4.81
Rot. Bonds5

About 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine

4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine (PubChem CID 168879276) has the molecular formula C15H19ClF3NOS and a molecular weight of 353.84 g/mol. Its IUPAC name is 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine.

Molecular Properties

Compound Name4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine
PubChem CID168879276
Molecular FormulaC15H19ClF3NOS
Molecular Weight353.84 g/mol
Exact Mass353.08
IUPAC Name4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine
SMILESCSN1CCC(COc2ccc(CCl)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H19ClF3NOS/c1-22-20-6-4-11(5-7-20)10-21-14-3-2-12(9-16)8-13(14)15(17,18)19/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyXYFQGUSZJVLNOZ-UHFFFAOYSA-N
XLogP4.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine?
The IUPAC name of 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine (CID 168879276) is 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine.
What is the SMILES notation for 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine?
The canonical SMILES for 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine is CSN1CCC(COc2ccc(CCl)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine?
The InChIKey is XYFQGUSZJVLNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3NOS/c1-22-20-6-4-11(5-7-20)10-21-14-3-2-12(9-16)8-13(14)15(17,18)19/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine?
4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine has a molecular weight of 353.84 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]-1-methylsulfanylpiperidine is sourced from PubChem (CID 168879276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).