(3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane

C16H25F2NO — CID 145054416

IUPAC(3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane
SMILESC=C(/C=C\C=C1/CC(C)CC(CC)NC1C)OC(F)F
InChIInChI=1S/C16H25F2NO/c1-5-15-10-11(2)9-14(13(4)19-15)8-6-7-12(3)20-16(17)18/h6-8,11,13,15-16,19H,3,5,9-10H2,1-2,4H3/b7-6-,14-8+
InChIKeyPWHOFIJLOBSTHD-BHWOWGIZSA-N
MW285.38 g/mol
LogP4.41
Rot. Bonds5

About (3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane

(3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane (PubChem CID 145054416) has the molecular formula C16H25F2NO and a molecular weight of 285.38 g/mol. Its IUPAC name is (3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane.

Molecular Properties

Compound Name(3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane
PubChem CID145054416
Molecular FormulaC16H25F2NO
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane
SMILESC=C(/C=C\C=C1/CC(C)CC(CC)NC1C)OC(F)F
InChIInChI=1S/C16H25F2NO/c1-5-15-10-11(2)9-14(13(4)19-15)8-6-7-12(3)20-16(17)18/h6-8,11,13,15-16,19H,3,5,9-10H2,1-2,4H3/b7-6-,14-8+
InChIKeyPWHOFIJLOBSTHD-BHWOWGIZSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 54.41
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 (3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane?
The IUPAC name of (3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane (CID 145054416) is (3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane.
What is the SMILES notation for (3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane?
The canonical SMILES for (3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane is C=C(/C=C\C=C1/CC(C)CC(CC)NC1C)OC(F)F.
What is the InChIKey of (3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane?
The InChIKey is PWHOFIJLOBSTHD-BHWOWGIZSA-N. The full InChI is InChI=1S/C16H25F2NO/c1-5-15-10-11(2)9-14(13(4)19-15)8-6-7-12(3)20-16(17)18/h6-8,11,13,15-16,19H,3,5,9-10H2,1-2,4H3/b7-6-,14-8+.
What are the key properties of (3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane?
(3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane has a molecular weight of 285.38 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2Z)-4-(difluoromethoxy)penta-2,4-dienylidene]-7-ethyl-2,5-dimethylazepane is sourced from PubChem (CID 145054416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).