3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol

C12H22F3NOS — CID 104844724

IUPAC3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H22F3NOS/c13-12(14,15)10-2-4-11(5-3-10)16-6-9-18-8-1-7-17/h10-11,16-17H,1-9H2
InChIKeyPCXCADCXKLHSGA-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.81
Rot. Bonds7

About 3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol

3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 104844724) has the molecular formula C12H22F3NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol
PubChem CID104844724
Molecular FormulaC12H22F3NOS
Molecular Weight285.38 g/mol
Exact Mass285.14
IUPAC Name3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H22F3NOS/c13-12(14,15)10-2-4-11(5-3-10)16-6-9-18-8-1-7-17/h10-11,16-17H,1-9H2
InChIKeyPCXCADCXKLHSGA-UHFFFAOYSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
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 3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol (CID 104844724) is 3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol is OCCCSCCNC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is PCXCADCXKLHSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NOS/c13-12(14,15)10-2-4-11(5-3-10)16-6-9-18-8-1-7-17/h10-11,16-17H,1-9H2.
What are the key properties of 3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 285.38 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(trifluoromethyl)cyclohexyl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 104844724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).