3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine

C11H16F3NO — CID 89289287

IUPAC3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine
SMILESCC/C=C(\C=C(/C)C(F)(F)F)OC1CNC1
InChIInChI=1S/C11H16F3NO/c1-3-4-9(16-10-6-15-7-10)5-8(2)11(12,13)14/h4-5,10,15H,3,6-7H2,1-2H3/b8-5+,9-4+
InChIKeyDXUJIENCQALKIP-CCMAPKILSA-N
MW235.25 g/mol
LogP2.78
Rot. Bonds4

About 3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine

3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine (PubChem CID 89289287) has the molecular formula C11H16F3NO and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine.

Molecular Properties

Compound Name3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine
PubChem CID89289287
Molecular FormulaC11H16F3NO
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine
SMILESCC/C=C(\C=C(/C)C(F)(F)F)OC1CNC1
InChIInChI=1S/C11H16F3NO/c1-3-4-9(16-10-6-15-7-10)5-8(2)11(12,13)14/h4-5,10,15H,3,6-7H2,1-2H3/b8-5+,9-4+
InChIKeyDXUJIENCQALKIP-CCMAPKILSA-N
XLogP2.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine?
The IUPAC name of 3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine (CID 89289287) is 3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine.
What is the SMILES notation for 3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine?
The canonical SMILES for 3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine is CC/C=C(\C=C(/C)C(F)(F)F)OC1CNC1.
What is the InChIKey of 3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine?
The InChIKey is DXUJIENCQALKIP-CCMAPKILSA-N. The full InChI is InChI=1S/C11H16F3NO/c1-3-4-9(16-10-6-15-7-10)5-8(2)11(12,13)14/h4-5,10,15H,3,6-7H2,1-2H3/b8-5+,9-4+.
What are the key properties of 3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine?
3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine has a molecular weight of 235.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-1,1,1-trifluoro-2-methylhepta-2,4-dien-4-yl]oxyazetidine is sourced from PubChem (CID 89289287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).