2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine

C9H16F3NO2 — CID 106401945

IUPAC2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine
SMILESC=CCCOCCNCCOC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-2-3-6-14-7-4-13-5-8-15-9(10,11)12/h2,13H,1,3-8H2
InChIKeyQXRNTZZRHJYGLM-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.71
Rot. Bonds9

About 2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine

2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine (PubChem CID 106401945) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine
PubChem CID106401945
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine
SMILESC=CCCOCCNCCOC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-2-3-6-14-7-4-13-5-8-15-9(10,11)12/h2,13H,1,3-8H2
InChIKeyQXRNTZZRHJYGLM-UHFFFAOYSA-N
XLogP1.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine 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

N-[2-(2,2,2-trifluoroethoxy)ethyl]prop-2-en-1-amine
CID 61492468
N-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]prop-2-en-1-amine
CID 62599030
2-but-3-enoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62599036
N-(2-but-3-enoxyethyl)-2,2,2-trifluoroethanamine
CID 62599212
N-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-en-1-amine
CID 64314222
N-[2-(2,2,2-trifluoroethoxy)ethyl]pent-4-en-1-amine
CID 64314223
2,2,2-trifluoro-N-(2-pent-4-enoxyethyl)ethanamine
CID 79114123
N-[2-(2,2-difluoroethoxy)ethyl]prop-2-en-1-amine
CID 82008838
N-[2-(4,4,4-trifluorobutoxy)ethyl]prop-2-en-1-amine
CID 82791521
N-[2-(3,3,3-trifluoropropoxy)ethyl]prop-2-en-1-amine
CID 82957687
N-ethyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine
CID 103215661
N-propyl-1-(2,2,2-trifluoroethoxy)but-3-en-2-amine
CID 103215667

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine?
The IUPAC name of 2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine (CID 106401945) is 2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine is C=CCCOCCNCCOC(F)(F)F.
What is the InChIKey of 2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine?
The InChIKey is QXRNTZZRHJYGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-2-3-6-14-7-4-13-5-8-15-9(10,11)12/h2,13H,1,3-8H2.
What are the key properties of 2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine?
2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine has a molecular weight of 227.23 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-N-[2-(trifluoromethoxy)ethyl]ethanamine is sourced from PubChem (CID 106401945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).