(3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine

C12H21F2NO — CID 139566315

IUPAC(3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine
SMILESCCN/C(=C(F)/C=C(\CC)OCC)C(C)F
InChIInChI=1S/C12H21F2NO/c1-5-10(16-7-3)8-11(14)12(9(4)13)15-6-2/h8-9,15H,5-7H2,1-4H3/b10-8+,12-11-
InChIKeyQBHVMSOCTFWLAI-GHGFDZLXSA-N
MW233.30 g/mol
LogP3.47
Rot. Bonds7

About (3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine

(3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine (PubChem CID 139566315) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is (3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine.

Molecular Properties

Compound Name(3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine
PubChem CID139566315
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name(3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine
SMILESCCN/C(=C(F)/C=C(\CC)OCC)C(C)F
InChIInChI=1S/C12H21F2NO/c1-5-10(16-7-3)8-11(14)12(9(4)13)15-6-2/h8-9,15H,5-7H2,1-4H3/b10-8+,12-11-
InChIKeyQBHVMSOCTFWLAI-GHGFDZLXSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 53.47
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 (3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine?
The IUPAC name of (3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine (CID 139566315) is (3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine.
What is the SMILES notation for (3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine?
The canonical SMILES for (3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine is CCN/C(=C(F)/C=C(\CC)OCC)C(C)F.
What is the InChIKey of (3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine?
The InChIKey is QBHVMSOCTFWLAI-GHGFDZLXSA-N. The full InChI is InChI=1S/C12H21F2NO/c1-5-10(16-7-3)8-11(14)12(9(4)13)15-6-2/h8-9,15H,5-7H2,1-4H3/b10-8+,12-11-.
What are the key properties of (3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine?
(3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine has a molecular weight of 233.30 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine is sourced from PubChem (CID 139566315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).