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

C7H12F3NS — CID 116615789

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine
SMILESC=CC(C)NCCSC(F)(F)F
InChIInChI=1S/C7H12F3NS/c1-3-6(2)11-4-5-12-7(8,9)10/h3,6,11H,1,4-5H2,2H3
InChIKeyUXOVMBQLRMYKNR-UHFFFAOYSA-N
MW199.24 g/mol
LogP2.40
Rot. Bonds5

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

N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine (PubChem CID 116615789) has the molecular formula C7H12F3NS and a molecular weight of 199.24 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine
PubChem CID116615789
Molecular FormulaC7H12F3NS
Molecular Weight199.24 g/mol
Exact Mass199.06
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine
SMILESC=CC(C)NCCSC(F)(F)F
InChIInChI=1S/C7H12F3NS/c1-3-6(2)11-4-5-12-7(8,9)10/h3,6,11H,1,4-5H2,2H3
InChIKeyUXOVMBQLRMYKNR-UHFFFAOYSA-N
XLogP2.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 52.40
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

N-[2-(trifluoromethylsulfanyl)ethyl]hex-5-en-2-amine
CID 104581858
1,1-difluoro-N-(2-prop-2-enylsulfanylethyl)propan-2-amine
CID 106425391
(E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
CID 106429034
N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 116615241
N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 116615772
N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine
CID 116615774
N-ethyl-2,3-dihydrothiophen-3-amine
CID 175252743
N-methyl-1-methylsulfanylbut-3-en-2-amine
CID 65576849
N-ethyl-1-methylsulfanylbut-3-en-2-amine
CID 65576851
N-(2-ethylsulfanylethyl)but-3-en-2-amine
CID 104668693
N-(2-prop-2-enylsulfanylethyl)but-3-en-2-amine
CID 106427538
N-(2-methylsulfanylpropyl)but-3-en-2-amine
CID 107907984

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine (CID 116615789) is N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine is C=CC(C)NCCSC(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine?
The InChIKey is UXOVMBQLRMYKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NS/c1-3-6(2)11-4-5-12-7(8,9)10/h3,6,11H,1,4-5H2,2H3.
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine?
N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine has a molecular weight of 199.24 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-2-amine is sourced from PubChem (CID 116615789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).