2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol

C8H16F3NOS — CID 106426816

IUPAC2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol
SMILESCC(NCCSC(F)(F)F)C(C)(C)O
InChIInChI=1S/C8H16F3NOS/c1-6(7(2,3)13)12-4-5-14-8(9,10)11/h6,12-13H,4-5H2,1-3H3
InChIKeyWEGOXUDSKOPVCR-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.99
Rot. Bonds5

About 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol

2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol (PubChem CID 106426816) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol
PubChem CID106426816
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol
SMILESCC(NCCSC(F)(F)F)C(C)(C)O
InChIInChI=1S/C8H16F3NOS/c1-6(7(2,3)13)12-4-5-14-8(9,10)11/h6,12-13H,4-5H2,1-3H3
InChIKeyWEGOXUDSKOPVCR-UHFFFAOYSA-N
XLogP1.99
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol?
The IUPAC name of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol (CID 106426816) is 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol is CC(NCCSC(F)(F)F)C(C)(C)O.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol?
The InChIKey is WEGOXUDSKOPVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-6(7(2,3)13)12-4-5-14-8(9,10)11/h6,12-13H,4-5H2,1-3H3.
What are the key properties of 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol?
2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol has a molecular weight of 231.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol is sourced from PubChem (CID 106426816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).