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

C14H20F3NOS — CID 60692106

IUPAC2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol
SMILESCC(C)N(CCO)CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3NOS/c1-11(2)18(6-8-19)7-9-20-13-5-3-4-12(10-13)14(15,16)17/h3-5,10-11,19H,6-9H2,1-2H3
InChIKeyDDMPJBFPRGDQOS-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.50
Rot. Bonds7

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

2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol (PubChem CID 60692106) has the molecular formula C14H20F3NOS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol.

Molecular Properties

Compound Name2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol
PubChem CID60692106
Molecular FormulaC14H20F3NOS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC Name2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol
SMILESCC(C)N(CCO)CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3NOS/c1-11(2)18(6-8-19)7-9-20-13-5-3-4-12(10-13)14(15,16)17/h3-5,10-11,19H,6-9H2,1-2H3
InChIKeyDDMPJBFPRGDQOS-UHFFFAOYSA-N
XLogP3.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol?
The IUPAC name of 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol (CID 60692106) is 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol.
What is the SMILES notation for 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol?
The canonical SMILES for 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol is CC(C)N(CCO)CCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol?
The InChIKey is DDMPJBFPRGDQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NOS/c1-11(2)18(6-8-19)7-9-20-13-5-3-4-12(10-13)14(15,16)17/h3-5,10-11,19H,6-9H2,1-2H3.
What are the key properties of 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol?
2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol has a molecular weight of 307.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]ethanol is sourced from PubChem (CID 60692106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).