2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol

C9H18F3NOS — CID 106429613

IUPAC2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol
SMILESCC(C)C(C)(O)CNCCSC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-7(2)8(3,14)6-13-4-5-15-9(10,11)12/h7,13-14H,4-6H2,1-3H3
InChIKeyJBYCWPIZZXBPJB-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.24
Rot. Bonds6

About 2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol

2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol (PubChem CID 106429613) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol.

Molecular Properties

Compound Name2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol
PubChem CID106429613
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol
SMILESCC(C)C(C)(O)CNCCSC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-7(2)8(3,14)6-13-4-5-15-9(10,11)12/h7,13-14H,4-6H2,1-3H3
InChIKeyJBYCWPIZZXBPJB-UHFFFAOYSA-N
XLogP2.24
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.24
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 2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol?
The IUPAC name of 2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol (CID 106429613) is 2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol.
What is the SMILES notation for 2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol?
The canonical SMILES for 2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol is CC(C)C(C)(O)CNCCSC(F)(F)F.
What is the InChIKey of 2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol?
The InChIKey is JBYCWPIZZXBPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-7(2)8(3,14)6-13-4-5-15-9(10,11)12/h7,13-14H,4-6H2,1-3H3.
What are the key properties of 2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol?
2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol has a molecular weight of 245.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol is sourced from PubChem (CID 106429613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).