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

C7H12F3NS — CID 106429034

IUPAC(E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
SMILESC/C=C/CNCCSC(F)(F)F
InChIInChI=1S/C7H12F3NS/c1-2-3-4-11-5-6-12-7(8,9)10/h2-3,11H,4-6H2,1H3/b3-2+
InChIKeyUMQKKBDYUACIBD-NSCUHMNNSA-N
MW199.24 g/mol
LogP2.41
Rot. Bonds5

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

(E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine (PubChem CID 106429034) has the molecular formula C7H12F3NS and a molecular weight of 199.24 g/mol. Its IUPAC name is (E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
PubChem CID106429034
Molecular FormulaC7H12F3NS
Molecular Weight199.24 g/mol
Exact Mass199.06
IUPAC Name(E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
SMILESC/C=C/CNCCSC(F)(F)F
InChIInChI=1S/C7H12F3NS/c1-2-3-4-11-5-6-12-7(8,9)10/h2-3,11H,4-6H2,1H3/b3-2+
InChIKeyUMQKKBDYUACIBD-NSCUHMNNSA-N
XLogP2.41
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 ≤ 52.41
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

1,1-difluoro-N-(2-prop-2-enylsulfanylethyl)propan-2-amine
CID 106425391
2-fluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427472
2,2,2-trifluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427545
2,2-difluoro-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427794
3,3,3-trifluoro-N-(2-prop-2-enylsulfanylethyl)propan-1-amine
CID 106427931
2-prop-2-enylsulfanyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106428159
(E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
CID 106429263
3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
CID 106547002
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 114616982
N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 116615241
(E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine
CID 116615771
N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 116615772

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine (CID 106429034) is (E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine is C/C=C/CNCCSC(F)(F)F.
What is the InChIKey of (E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine?
The InChIKey is UMQKKBDYUACIBD-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H12F3NS/c1-2-3-4-11-5-6-12-7(8,9)10/h2-3,11H,4-6H2,1H3/b3-2+.
What are the key properties of (E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine?
(E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine has a molecular weight of 199.24 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 106429034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).