3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine

C8H16F3NOS — CID 103778133

IUPAC3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine
SMILESCOC(C)C(C)NCCSC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-6(7(2)13-3)12-4-5-14-8(9,10)11/h6-7,12H,4-5H2,1-3H3
InChIKeyVEELSWIZCXEABX-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.25
Rot. Bonds6

About 3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine

3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine (PubChem CID 103778133) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine.

Molecular Properties

Compound Name3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine
PubChem CID103778133
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine
SMILESCOC(C)C(C)NCCSC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-6(7(2)13-3)12-4-5-14-8(9,10)11/h6-7,12H,4-5H2,1-3H3
InChIKeyVEELSWIZCXEABX-UHFFFAOYSA-N
XLogP2.25
TPSA21.26 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 ≤ 52.25
H-Bond Donors ≤ 51
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 3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine?
The IUPAC name of 3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine (CID 103778133) is 3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine.
What is the SMILES notation for 3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine?
The canonical SMILES for 3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine is COC(C)C(C)NCCSC(F)(F)F.
What is the InChIKey of 3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine?
The InChIKey is VEELSWIZCXEABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-6(7(2)13-3)12-4-5-14-8(9,10)11/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine?
3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine has a molecular weight of 231.28 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine is sourced from PubChem (CID 103778133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).