3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol

C10H20F3NOS — CID 106115491

IUPAC3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNCCSC(F)(F)F
InChIInChI=1S/C10H20F3NOS/c1-2-3-9(4-6-15)8-14-5-7-16-10(11,12)13/h9,14-15H,2-8H2,1H3
InChIKeyZJMAAQGQMLDTHD-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.63
Rot. Bonds9

About 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol

3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol (PubChem CID 106115491) has the molecular formula C10H20F3NOS and a molecular weight of 259.34 g/mol. Its IUPAC name is 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol
PubChem CID106115491
Molecular FormulaC10H20F3NOS
Molecular Weight259.34 g/mol
Exact Mass259.12
IUPAC Name3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNCCSC(F)(F)F
InChIInChI=1S/C10H20F3NOS/c1-2-3-9(4-6-15)8-14-5-7-16-10(11,12)13/h9,14-15H,2-8H2,1H3
InChIKeyZJMAAQGQMLDTHD-UHFFFAOYSA-N
XLogP2.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.63
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-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol?
The IUPAC name of 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol (CID 106115491) is 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol is CCCC(CCO)CNCCSC(F)(F)F.
What is the InChIKey of 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol?
The InChIKey is ZJMAAQGQMLDTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3NOS/c1-2-3-9(4-6-15)8-14-5-7-16-10(11,12)13/h9,14-15H,2-8H2,1H3.
What are the key properties of 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol?
3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol has a molecular weight of 259.34 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]hexan-1-ol is sourced from PubChem (CID 106115491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).