3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol

C11H22F3NOS — CID 104924803

IUPAC3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol
SMILESCC(CCCC(F)(F)F)NCCSCCCO
InChIInChI=1S/C11H22F3NOS/c1-10(4-2-5-11(12,13)14)15-6-9-17-8-3-7-16/h10,15-16H,2-9H2,1H3
InChIKeyNNURALFNLBYNPC-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.81
Rot. Bonds10

About 3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol

3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol (PubChem CID 104924803) has the molecular formula C11H22F3NOS and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol
PubChem CID104924803
Molecular FormulaC11H22F3NOS
Molecular Weight273.36 g/mol
Exact Mass273.14
IUPAC Name3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol
SMILESCC(CCCC(F)(F)F)NCCSCCCO
InChIInChI=1S/C11H22F3NOS/c1-10(4-2-5-11(12,13)14)15-6-9-17-8-3-7-16/h10,15-16H,2-9H2,1H3
InChIKeyNNURALFNLBYNPC-UHFFFAOYSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
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-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol (CID 104924803) is 3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol is CC(CCCC(F)(F)F)NCCSCCCO.
What is the InChIKey of 3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol?
The InChIKey is NNURALFNLBYNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NOS/c1-10(4-2-5-11(12,13)14)15-6-9-17-8-3-7-16/h10,15-16H,2-9H2,1H3.
What are the key properties of 3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol?
3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol has a molecular weight of 273.36 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,6,6-trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 104924803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).