1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol

C13H24F3NO2S — CID 106429659

IUPAC1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
SMILESCC1CCCCC1OCC(O)CNCCSC(F)(F)F
InChIInChI=1S/C13H24F3NO2S/c1-10-4-2-3-5-12(10)19-9-11(18)8-17-6-7-20-13(14,15)16/h10-12,17-18H,2-9H2,1H3
InChIKeyWVVWJFKYJMYEOM-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.79
Rot. Bonds8

About 1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol

1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol (PubChem CID 106429659) has the molecular formula C13H24F3NO2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
PubChem CID106429659
Molecular FormulaC13H24F3NO2S
Molecular Weight315.40 g/mol
Exact Mass315.15
IUPAC Name1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
SMILESCC1CCCCC1OCC(O)CNCCSC(F)(F)F
InChIInChI=1S/C13H24F3NO2S/c1-10-4-2-3-5-12(10)19-9-11(18)8-17-6-7-20-13(14,15)16/h10-12,17-18H,2-9H2,1H3
InChIKeyWVVWJFKYJMYEOM-UHFFFAOYSA-N
XLogP2.79
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol?
The IUPAC name of 1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol (CID 106429659) is 1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol is CC1CCCCC1OCC(O)CNCCSC(F)(F)F.
What is the InChIKey of 1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol?
The InChIKey is WVVWJFKYJMYEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO2S/c1-10-4-2-3-5-12(10)19-9-11(18)8-17-6-7-20-13(14,15)16/h10-12,17-18H,2-9H2,1H3.
What are the key properties of 1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol?
1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol has a molecular weight of 315.40 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol is sourced from PubChem (CID 106429659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).