(E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine

C7H11ClF3NS — CID 106429263

IUPAC(E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
SMILESFC(F)(F)SCCNC/C=C/CCl
InChIInChI=1S/C7H11ClF3NS/c8-3-1-2-4-12-5-6-13-7(9,10)11/h1-2,12H,3-6H2/b2-1+
InChIKeyGLRCDPLMJJNVIU-OWOJBTEDSA-N
MW233.69 g/mol
LogP2.62
Rot. Bonds6

About (E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine

(E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine (PubChem CID 106429263) has the molecular formula C7H11ClF3NS and a molecular weight of 233.69 g/mol. Its IUPAC name is (E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
PubChem CID106429263
Molecular FormulaC7H11ClF3NS
Molecular Weight233.69 g/mol
Exact Mass233.03
IUPAC Name(E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
SMILESFC(F)(F)SCCNC/C=C/CCl
InChIInChI=1S/C7H11ClF3NS/c8-3-1-2-4-12-5-6-13-7(9,10)11/h1-2,12H,3-6H2/b2-1+
InChIKeyGLRCDPLMJJNVIU-OWOJBTEDSA-N
XLogP2.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
2,3-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 106429247
(E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 106429282
3-chloro-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 106438378
N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 116615241
2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 116615769
(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine
CID 146299872
(E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine
CID 81430699
(E)-4-chloro-N-(2-prop-2-enylsulfanylethyl)but-2-en-1-amine
CID 106427727
(E)-3-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106427788
(E)-3-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 107899956
N-[(E)-3-chloroprop-2-enyl]-2-methylsulfanylpropan-1-amine
CID 107900318

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine (CID 106429263) is (E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine is FC(F)(F)SCCNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine?
The InChIKey is GLRCDPLMJJNVIU-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H11ClF3NS/c8-3-1-2-4-12-5-6-13-7(9,10)11/h1-2,12H,3-6H2/b2-1+.
What are the key properties of (E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine?
(E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine has a molecular weight of 233.69 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 106429263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).