2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol

C8H16F3NOS — CID 155158017

IUPAC2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol
SMILESCCCSCCN(C)C(O)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-3-5-14-6-4-12(2)7(13)8(9,10)11/h7,13H,3-6H2,1-2H3
InChIKeySMHJEOLKMSFPJC-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.94
Rot. Bonds6

About 2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol

2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol (PubChem CID 155158017) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol
PubChem CID155158017
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol
SMILESCCCSCCN(C)C(O)C(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-3-5-14-6-4-12(2)7(13)8(9,10)11/h7,13H,3-6H2,1-2H3
InChIKeySMHJEOLKMSFPJC-UHFFFAOYSA-N
XLogP1.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol (CID 155158017) is 2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol is CCCSCCN(C)C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol?
The InChIKey is SMHJEOLKMSFPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-3-5-14-6-4-12(2)7(13)8(9,10)11/h7,13H,3-6H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol?
2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol has a molecular weight of 231.28 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol is sourced from PubChem (CID 155158017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).