(4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine

C10H13F2NO — CID 171811076

IUPAC(4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine
SMILES[H]/N=C(/C=C\C(=C)OCC(F)F)C(=C)C
InChIInChI=1S/C10H13F2NO/c1-7(2)9(13)5-4-8(3)14-6-10(11)12/h4-5,10,13H,1,3,6H2,2H3/b5-4-,13-9-
InChIKeyWKIPNSXTVYRHOI-CVIOMZKKSA-N
MW201.22 g/mol
LogP2.93
Rot. Bonds6

About (4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine

(4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine (PubChem CID 171811076) has the molecular formula C10H13F2NO and a molecular weight of 201.22 g/mol. Its IUPAC name is (4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine.

Molecular Properties

Compound Name(4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine
PubChem CID171811076
Molecular FormulaC10H13F2NO
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine
SMILES[H]/N=C(/C=C\C(=C)OCC(F)F)C(=C)C
InChIInChI=1S/C10H13F2NO/c1-7(2)9(13)5-4-8(3)14-6-10(11)12/h4-5,10,13H,1,3,6H2,2H3/b5-4-,13-9-
InChIKeyWKIPNSXTVYRHOI-CVIOMZKKSA-N
XLogP2.93
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine?
The IUPAC name of (4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine (CID 171811076) is (4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine.
What is the SMILES notation for (4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine?
The canonical SMILES for (4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine is [H]/N=C(/C=C\C(=C)OCC(F)F)C(=C)C.
What is the InChIKey of (4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine?
The InChIKey is WKIPNSXTVYRHOI-CVIOMZKKSA-N. The full InChI is InChI=1S/C10H13F2NO/c1-7(2)9(13)5-4-8(3)14-6-10(11)12/h4-5,10,13H,1,3,6H2,2H3/b5-4-,13-9-.
What are the key properties of (4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine?
(4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine has a molecular weight of 201.22 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-(2,2-difluoroethoxy)-2-methylhepta-1,4,6-trien-3-imine is sourced from PubChem (CID 171811076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).