2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol

C13H18F3NO2S — CID 60686832

IUPAC2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol
SMILESOCCN(CCO)CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2S/c14-13(15,16)11-2-1-3-12(10-11)20-9-6-17(4-7-18)5-8-19/h1-3,10,18-19H,4-9H2
InChIKeyXLSBFLQEVOUYCA-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.08
Rot. Bonds8

About 2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol

2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol (PubChem CID 60686832) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol
PubChem CID60686832
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol
SMILESOCCN(CCO)CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2S/c14-13(15,16)11-2-1-3-12(10-11)20-9-6-17(4-7-18)5-8-19/h1-3,10,18-19H,4-9H2
InChIKeyXLSBFLQEVOUYCA-UHFFFAOYSA-N
XLogP2.08
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol (CID 60686832) is 2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol is OCCN(CCO)CCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol?
The InChIKey is XLSBFLQEVOUYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c14-13(15,16)11-2-1-3-12(10-11)20-9-6-17(4-7-18)5-8-19/h1-3,10,18-19H,4-9H2.
What are the key properties of 2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol?
2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol has a molecular weight of 309.35 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol is sourced from PubChem (CID 60686832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).