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

C8H14F3NS — CID 102640349

IUPAC2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CN)CCSC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-3-7(2,6-12)4-5-13-8(9,10)11/h3H,1,4-6,12H2,2H3
InChIKeyLCAKCAZONZWDBP-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.78
Rot. Bonds5

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

2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine (PubChem CID 102640349) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine.

Molecular Properties

Compound Name2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
PubChem CID102640349
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CN)CCSC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-3-7(2,6-12)4-5-13-8(9,10)11/h3H,1,4-6,12H2,2H3
InChIKeyLCAKCAZONZWDBP-UHFFFAOYSA-N
XLogP2.78
TPSA26.02 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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640526
N-ethyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640695
2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640861
2-Methyl-2-(2-methylsulfanylethyl)but-3-en-1-amine
CID 102640267
2-(2-Ethylsulfanylethyl)-2-methylbut-3-en-1-amine
CID 102640434

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The IUPAC name of 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine (CID 102640349) is 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine.
What is the SMILES notation for 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The canonical SMILES for 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine is C=CC(C)(CN)CCSC(F)(F)F.
What is the InChIKey of 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
The InChIKey is LCAKCAZONZWDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c1-3-7(2,6-12)4-5-13-8(9,10)11/h3H,1,4-6,12H2,2H3.
What are the key properties of 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine?
2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine has a molecular weight of 213.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine is sourced from PubChem (CID 102640349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).