3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine

C8H14F3NS — CID 106547002

IUPAC3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
SMILESCC(C)=CCNCCSC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-7(2)3-4-12-5-6-13-8(9,10)11/h3,12H,4-6H2,1-2H3
InChIKeyZWXUGFGVTKNLCX-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.80
Rot. Bonds5

About 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine

3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine (PubChem CID 106547002) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
PubChem CID106547002
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
SMILESCC(C)=CCNCCSC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-7(2)3-4-12-5-6-13-8(9,10)11/h3,12H,4-6H2,1-2H3
InChIKeyZWXUGFGVTKNLCX-UHFFFAOYSA-N
XLogP2.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
CID 106429034
2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
CID 106429092
3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 106429265
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 114616982
N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 116615241
N-(2-ethylsulfanylethyl)-3-methylbut-2-en-1-amine
CID 60061027
3-methyl-N-(2-methylsulfanylethyl)but-2-en-1-amine
CID 103605455
3-methyl-N-(2-methylsulfanylpropyl)but-2-en-1-amine
CID 106547340

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine?
The IUPAC name of 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine (CID 106547002) is 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine is CC(C)=CCNCCSC(F)(F)F.
What is the InChIKey of 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine?
The InChIKey is ZWXUGFGVTKNLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c1-7(2)3-4-12-5-6-13-8(9,10)11/h3,12H,4-6H2,1-2H3.
What are the key properties of 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine?
3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine has a molecular weight of 213.27 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 106547002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).