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

C15H22F3NOS — CID 60689237

IUPAC2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol
SMILESCCCCN(CCO)CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3NOS/c1-2-3-7-19(8-10-20)9-11-21-14-6-4-5-13(12-14)15(16,17)18/h4-6,12,20H,2-3,7-11H2,1H3
InChIKeyCSWIHVXWHWEKKB-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.89
Rot. Bonds9

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

2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol (PubChem CID 60689237) has the molecular formula C15H22F3NOS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol.

Molecular Properties

Compound Name2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol
PubChem CID60689237
Molecular FormulaC15H22F3NOS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol
SMILESCCCCN(CCO)CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3NOS/c1-2-3-7-19(8-10-20)9-11-21-14-6-4-5-13(12-14)15(16,17)18/h4-6,12,20H,2-3,7-11H2,1H3
InChIKeyCSWIHVXWHWEKKB-UHFFFAOYSA-N
XLogP3.89
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol?
The IUPAC name of 2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol (CID 60689237) is 2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol.
What is the SMILES notation for 2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol?
The canonical SMILES for 2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol is CCCCN(CCO)CCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol?
The InChIKey is CSWIHVXWHWEKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NOS/c1-2-3-7-19(8-10-20)9-11-21-14-6-4-5-13(12-14)15(16,17)18/h4-6,12,20H,2-3,7-11H2,1H3.
What are the key properties of 2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol?
2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol has a molecular weight of 321.41 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol is sourced from PubChem (CID 60689237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).