3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol

C13H18F3NOS — CID 107525330

IUPAC3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol
SMILESCC(CCO)SCC(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-9(6-7-18)19-8-12(17)10-2-4-11(5-3-10)13(14,15)16/h2-5,9,12,18H,6-8,17H2,1H3
InChIKeyWYYFKJSTEIRPGZ-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.21
Rot. Bonds6

About 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol

3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol (PubChem CID 107525330) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol
PubChem CID107525330
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol
SMILESCC(CCO)SCC(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-9(6-7-18)19-8-12(17)10-2-4-11(5-3-10)13(14,15)16/h2-5,9,12,18H,6-8,17H2,1H3
InChIKeyWYYFKJSTEIRPGZ-UHFFFAOYSA-N
XLogP3.21
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol?
The IUPAC name of 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol (CID 107525330) is 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol is CC(CCO)SCC(N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol?
The InChIKey is WYYFKJSTEIRPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-9(6-7-18)19-8-12(17)10-2-4-11(5-3-10)13(14,15)16/h2-5,9,12,18H,6-8,17H2,1H3.
What are the key properties of 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol?
3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol has a molecular weight of 293.35 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-1-ol is sourced from PubChem (CID 107525330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).