2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine

C8H16F3NS — CID 116615246

IUPAC2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine
SMILESCCC(C)(C)NCCSC(F)(F)F
InChIInChI=1S/C8H16F3NS/c1-4-7(2,3)12-5-6-13-8(9,10)11/h12H,4-6H2,1-3H3
InChIKeyVUWIDYYVMDBZKL-UHFFFAOYSA-N
MW215.28 g/mol
LogP3.02
Rot. Bonds5

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

2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine (PubChem CID 116615246) has the molecular formula C8H16F3NS and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine
PubChem CID116615246
Molecular FormulaC8H16F3NS
Molecular Weight215.28 g/mol
Exact Mass215.10
IUPAC Name2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine
SMILESCCC(C)(C)NCCSC(F)(F)F
InChIInChI=1S/C8H16F3NS/c1-4-7(2,3)12-5-6-13-8(9,10)11/h12H,4-6H2,1-3H3
InChIKeyVUWIDYYVMDBZKL-UHFFFAOYSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine?
The IUPAC name of 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine (CID 116615246) is 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine?
The canonical SMILES for 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine is CCC(C)(C)NCCSC(F)(F)F.
What is the InChIKey of 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine?
The InChIKey is VUWIDYYVMDBZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NS/c1-4-7(2,3)12-5-6-13-8(9,10)11/h12H,4-6H2,1-3H3.
What are the key properties of 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine?
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine has a molecular weight of 215.28 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine is sourced from PubChem (CID 116615246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).