3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine

C11H22F3NOS — CID 123143470

IUPAC3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine
SMILESCOC(C)(C)CCN(CCCC(F)(F)F)SC
InChIInChI=1S/C11H22F3NOS/c1-10(2,16-3)7-9-15(17-4)8-5-6-11(12,13)14/h5-9H2,1-4H3
InChIKeyIEWXUEMLDXQLOD-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.72
Rot. Bonds8

About 3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine

3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine (PubChem CID 123143470) has the molecular formula C11H22F3NOS and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine.

Molecular Properties

Compound Name3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine
PubChem CID123143470
Molecular FormulaC11H22F3NOS
Molecular Weight273.36 g/mol
Exact Mass273.14
IUPAC Name3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine
SMILESCOC(C)(C)CCN(CCCC(F)(F)F)SC
InChIInChI=1S/C11H22F3NOS/c1-10(2,16-3)7-9-15(17-4)8-5-6-11(12,13)14/h5-9H2,1-4H3
InChIKeyIEWXUEMLDXQLOD-UHFFFAOYSA-N
XLogP3.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine?
The IUPAC name of 3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine (CID 123143470) is 3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine.
What is the SMILES notation for 3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine?
The canonical SMILES for 3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine is COC(C)(C)CCN(CCCC(F)(F)F)SC.
What is the InChIKey of 3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine?
The InChIKey is IEWXUEMLDXQLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NOS/c1-10(2,16-3)7-9-15(17-4)8-5-6-11(12,13)14/h5-9H2,1-4H3.
What are the key properties of 3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine?
3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine has a molecular weight of 273.36 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-N-methylsulfanyl-N-(4,4,4-trifluorobutyl)butan-1-amine is sourced from PubChem (CID 123143470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).