2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid

C15H22F3NO5S — CID 24832544

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C(F)(F)F)cc1.OCCN(CCO)CCO
InChIInChI=1S/C9H7F3O2S.C6H15NO3/c10-9(11,12)6-1-3-7(4-2-6)15-5-8(13)14;8-4-1-7(2-5-9)3-6-10/h1-4H,5H2,(H,13,14);8-10H,1-6H2
InChIKeyJCEBPXMDFOQMSH-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.15
Rot. Bonds9

About 2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid

2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid (PubChem CID 24832544) has the molecular formula C15H22F3NO5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid
PubChem CID24832544
Molecular FormulaC15H22F3NO5S
Molecular Weight385.40 g/mol
Exact Mass385.12
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C(F)(F)F)cc1.OCCN(CCO)CCO
InChIInChI=1S/C9H7F3O2S.C6H15NO3/c10-9(11,12)6-1-3-7(4-2-6)15-5-8(13)14;8-4-1-7(2-5-9)3-6-10/h1-4H,5H2,(H,13,14);8-10H,1-6H2
InChIKeyJCEBPXMDFOQMSH-UHFFFAOYSA-N
XLogP1.15
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid (CID 24832544) is 2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(C(F)(F)F)cc1.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The InChIKey is JCEBPXMDFOQMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2S.C6H15NO3/c10-9(11,12)6-1-3-7(4-2-6)15-5-8(13)14;8-4-1-7(2-5-9)3-6-10/h1-4H,5H2,(H,13,14);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid has a molecular weight of 385.40 g/mol, XLogP of 1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;2-[4-(trifluoromethyl)phenyl]sulfanylacetic acid is sourced from PubChem (CID 24832544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).