N-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine

C14H27F3N2S — CID 104530662

IUPACN-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESCSCCCCCCNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N2S/c1-20-11-5-3-2-4-8-18-13-6-9-19(10-7-13)12-14(15,16)17/h13,18H,2-12H2,1H3
InChIKeyKHMQOQFFJZHLMW-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.53
Rot. Bonds9

About N-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine

N-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine (PubChem CID 104530662) has the molecular formula C14H27F3N2S and a molecular weight of 312.45 g/mol. Its IUPAC name is N-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
PubChem CID104530662
Molecular FormulaC14H27F3N2S
Molecular Weight312.45 g/mol
Exact Mass312.18
IUPAC NameN-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESCSCCCCCCNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N2S/c1-20-11-5-3-2-4-8-18-13-6-9-19(10-7-13)12-14(15,16)17/h13,18H,2-12H2,1H3
InChIKeyKHMQOQFFJZHLMW-UHFFFAOYSA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The IUPAC name of N-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine (CID 104530662) is N-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine.
What is the SMILES notation for N-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The canonical SMILES for N-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine is CSCCCCCCNC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The InChIKey is KHMQOQFFJZHLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N2S/c1-20-11-5-3-2-4-8-18-13-6-9-19(10-7-13)12-14(15,16)17/h13,18H,2-12H2,1H3.
What are the key properties of N-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
N-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine has a molecular weight of 312.45 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfanylhexyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine is sourced from PubChem (CID 104530662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).