(E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine

C8H14F3NS — CID 116615771

IUPAC(E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine
SMILESC/C=C/CCNCCSC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-2-3-4-5-12-6-7-13-8(9,10)11/h2-3,12H,4-7H2,1H3/b3-2+
InChIKeyDPSCOCBPZGPOFK-NSCUHMNNSA-N
MW213.27 g/mol
LogP2.80
Rot. Bonds6

About (E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine

(E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine (PubChem CID 116615771) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is (E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine
PubChem CID116615771
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name(E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine
SMILESC/C=C/CCNCCSC(F)(F)F
InChIInChI=1S/C8H14F3NS/c1-2-3-4-5-12-6-7-13-8(9,10)11/h2-3,12H,4-7H2,1H3/b3-2+
InChIKeyDPSCOCBPZGPOFK-NSCUHMNNSA-N
XLogP2.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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'}

Analyze (E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,3-trifluoro-N-(2-prop-2-enylsulfanylethyl)propan-1-amine
CID 106427931
(E)-N-[2-(trifluoromethylsulfanyl)ethyl]but-2-en-1-amine
CID 106429034
N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-1-amine
CID 106429395
N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 116615772
N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-en-2-amine
CID 116615774
N-[2-(trifluoromethylsulfanyl)ethyl]cyclopent-3-en-1-amine
CID 116615780
(Z)-N-[(1R)-1-ethenylsulfanylethyl]pent-3-en-1-amine
CID 89340441
N-methyl-2-(4H-thiopyran-2-yl)ethanamine
CID 143283929
ethane;(Z)-N-methyl-5-methylsulfanylpent-3-en-1-amine
CID 144566502
(Z)-N-methyl-5-methylsulfanylpent-3-en-1-amine
CID 144566503
(E)-N-(4-methylsulfanylbutyl)pent-3-en-1-amine
CID 103088387
(E)-N-(3-ethylsulfanylpropyl)pent-3-en-1-amine
CID 104081153

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine (CID 116615771) is (E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine is C/C=C/CCNCCSC(F)(F)F.
What is the InChIKey of (E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine?
The InChIKey is DPSCOCBPZGPOFK-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H14F3NS/c1-2-3-4-5-12-6-7-13-8(9,10)11/h2-3,12H,4-7H2,1H3/b3-2+.
What are the key properties of (E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine?
(E)-N-[2-(trifluoromethylsulfanyl)ethyl]pent-3-en-1-amine has a molecular weight of 213.27 g/mol, XLogP of 2.80, 6 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]pent-3-en-1-amine is sourced from PubChem (CID 116615771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).