1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine

C8H14F3NS — CID 123302504

IUPAC1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine
SMILESCSCN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C8H14F3NS/c1-13-6-12-4-2-7(3-5-12)8(9,10)11/h7H,2-6H2,1H3
InChIKeyJVVZUMLGAGBOTI-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.58
Rot. Bonds2

About 1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine

1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine (PubChem CID 123302504) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is 1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine
PubChem CID123302504
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine
SMILESCSCN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C8H14F3NS/c1-13-6-12-4-2-7(3-5-12)8(9,10)11/h7H,2-6H2,1H3
InChIKeyJVVZUMLGAGBOTI-UHFFFAOYSA-N
XLogP2.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine (CID 123302504) is 1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine is CSCN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine?
The InChIKey is JVVZUMLGAGBOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c1-13-6-12-4-2-7(3-5-12)8(9,10)11/h7H,2-6H2,1H3.
What are the key properties of 1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine?
1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine has a molecular weight of 213.27 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfanylmethyl)-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 123302504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).