1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid

C9H20F3NO5S — CID 87203671

IUPAC1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid
SMILESCCCCN(C(C)O)C(C)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H19NO2.CHF3O3S/c1-4-5-6-9(7(2)10)8(3)11;2-1(3,4)8(5,6)7/h7-8,10-11H,4-6H2,1-3H3;(H,5,6,7)
InChIKeyMNYBFAWAXSCFTE-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.16
Rot. Bonds5

About 1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid

1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid (PubChem CID 87203671) has the molecular formula C9H20F3NO5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid
PubChem CID87203671
Molecular FormulaC9H20F3NO5S
Molecular Weight311.32 g/mol
Exact Mass311.10
IUPAC Name1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid
SMILESCCCCN(C(C)O)C(C)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H19NO2.CHF3O3S/c1-4-5-6-9(7(2)10)8(3)11;2-1(3,4)8(5,6)7/h7-8,10-11H,4-6H2,1-3H3;(H,5,6,7)
InChIKeyMNYBFAWAXSCFTE-UHFFFAOYSA-N
XLogP1.16
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid?
The IUPAC name of 1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid (CID 87203671) is 1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid?
The canonical SMILES for 1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid is CCCCN(C(C)O)C(C)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid?
The InChIKey is MNYBFAWAXSCFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2.CHF3O3S/c1-4-5-6-9(7(2)10)8(3)11;2-1(3,4)8(5,6)7/h7-8,10-11H,4-6H2,1-3H3;(H,5,6,7).
What are the key properties of 1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid?
1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid has a molecular weight of 311.32 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(1-hydroxyethyl)amino]ethanol;trifluoromethanesulfonic acid is sourced from PubChem (CID 87203671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).