(3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine

C10H13F4NO — CID 166823988

IUPAC(3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(=C\C(=C/C)C(C)(F)F)OC(F)F
InChIInChI=1S/C10H13F4NO/c1-4-7(10(3,13)14)5-8(6(2)15)16-9(11)12/h4-5,9,15H,1-3H3/b7-4+,8-5+,15-6+
InChIKeyLXOKYXIDFARAQA-MWACJCGHSA-N
MW239.21 g/mol
LogP3.75
Rot. Bonds5

About (3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine

(3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine (PubChem CID 166823988) has the molecular formula C10H13F4NO and a molecular weight of 239.21 g/mol. Its IUPAC name is (3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine
PubChem CID166823988
Molecular FormulaC10H13F4NO
Molecular Weight239.21 g/mol
Exact Mass239.09
IUPAC Name(3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(=C\C(=C/C)C(C)(F)F)OC(F)F
InChIInChI=1S/C10H13F4NO/c1-4-7(10(3,13)14)5-8(6(2)15)16-9(11)12/h4-5,9,15H,1-3H3/b7-4+,8-5+,15-6+
InChIKeyLXOKYXIDFARAQA-MWACJCGHSA-N
XLogP3.75
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 53.75
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 (3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine?
The IUPAC name of (3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine (CID 166823988) is (3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine.
What is the SMILES notation for (3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine?
The canonical SMILES for (3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine is [H]/N=C(C)/C(=C\C(=C/C)C(C)(F)F)OC(F)F.
What is the InChIKey of (3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine?
The InChIKey is LXOKYXIDFARAQA-MWACJCGHSA-N. The full InChI is InChI=1S/C10H13F4NO/c1-4-7(10(3,13)14)5-8(6(2)15)16-9(11)12/h4-5,9,15H,1-3H3/b7-4+,8-5+,15-6+.
What are the key properties of (3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine?
(3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine has a molecular weight of 239.21 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-(1,1-difluoroethyl)-3-(difluoromethoxy)hepta-3,5-dien-2-imine is sourced from PubChem (CID 166823988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).