3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine

C13H18F3NO — CID 166100988

IUPAC3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)COC1CCNC1
InChIInChI=1S/C13H18F3NO/c1-3-11(5-4-10(2)13(14,15)16)9-18-12-6-7-17-8-12/h3-5,12,17H,1,6-9H2,2H3/b10-4+,11-5+
InChIKeyQFEWXTBXRZKCQI-ZVSIBQGLSA-N
MW261.29 g/mol
LogP2.99
Rot. Bonds5

About 3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine

3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine (PubChem CID 166100988) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine.

Molecular Properties

Compound Name3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine
PubChem CID166100988
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)COC1CCNC1
InChIInChI=1S/C13H18F3NO/c1-3-11(5-4-10(2)13(14,15)16)9-18-12-6-7-17-8-12/h3-5,12,17H,1,6-9H2,2H3/b10-4+,11-5+
InChIKeyQFEWXTBXRZKCQI-ZVSIBQGLSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine?
The IUPAC name of 3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine (CID 166100988) is 3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine.
What is the SMILES notation for 3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine?
The canonical SMILES for 3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine is C=C/C(=C\C=C(/C)C(F)(F)F)COC1CCNC1.
What is the InChIKey of 3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine?
The InChIKey is QFEWXTBXRZKCQI-ZVSIBQGLSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-3-11(5-4-10(2)13(14,15)16)9-18-12-6-7-17-8-12/h3-5,12,17H,1,6-9H2,2H3/b10-4+,11-5+.
What are the key properties of 3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine?
3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine has a molecular weight of 261.29 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy]pyrrolidine is sourced from PubChem (CID 166100988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).