2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine

C11H20F3NOS — CID 103779216

IUPAC2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine
SMILESCSC1CCCCC1NCCOCC(F)(F)F
InChIInChI=1S/C11H20F3NOS/c1-17-10-5-3-2-4-9(10)15-6-7-16-8-11(12,13)14/h9-10,15H,2-8H2,1H3
InChIKeyPLGXEDOYUJLQAH-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.83
Rot. Bonds6

About 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine

2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine (PubChem CID 103779216) has the molecular formula C11H20F3NOS and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine
PubChem CID103779216
Molecular FormulaC11H20F3NOS
Molecular Weight271.35 g/mol
Exact Mass271.12
IUPAC Name2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine
SMILESCSC1CCCCC1NCCOCC(F)(F)F
InChIInChI=1S/C11H20F3NOS/c1-17-10-5-3-2-4-9(10)15-6-7-16-8-11(12,13)14/h9-10,15H,2-8H2,1H3
InChIKeyPLGXEDOYUJLQAH-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.83
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 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine?
The IUPAC name of 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine (CID 103779216) is 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine?
The canonical SMILES for 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine is CSC1CCCCC1NCCOCC(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine?
The InChIKey is PLGXEDOYUJLQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NOS/c1-17-10-5-3-2-4-9(10)15-6-7-16-8-11(12,13)14/h9-10,15H,2-8H2,1H3.
What are the key properties of 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine?
2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine has a molecular weight of 271.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 103779216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).