(Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine

C12H17F2N — CID 166811924

IUPAC(Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine
SMILES[H]/N=C(C(/C=C\CCC)=C/CC=C)\C(F)F
InChIInChI=1S/C12H17F2N/c1-3-5-7-9-10(8-6-4-2)11(15)12(13)14/h4,7-9,12,15H,2-3,5-6H2,1H3/b9-7-,10-8+,15-11-
InChIKeyVCIGIEGYOUJGLV-CDMOAURPSA-N
MW213.27 g/mol
LogP4.13
Rot. Bonds7

About (Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine

(Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine (PubChem CID 166811924) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is (Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine.

Molecular Properties

Compound Name(Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine
PubChem CID166811924
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name(Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine
SMILES[H]/N=C(C(/C=C\CCC)=C/CC=C)\C(F)F
InChIInChI=1S/C12H17F2N/c1-3-5-7-9-10(8-6-4-2)11(15)12(13)14/h4,7-9,12,15H,2-3,5-6H2,1H3/b9-7-,10-8+,15-11-
InChIKeyVCIGIEGYOUJGLV-CDMOAURPSA-N
XLogP4.13
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine?
The IUPAC name of (Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine (CID 166811924) is (Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine.
What is the SMILES notation for (Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine?
The canonical SMILES for (Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine is [H]/N=C(C(/C=C\CCC)=C/CC=C)\C(F)F.
What is the InChIKey of (Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine?
The InChIKey is VCIGIEGYOUJGLV-CDMOAURPSA-N. The full InChI is InChI=1S/C12H17F2N/c1-3-5-7-9-10(8-6-4-2)11(15)12(13)14/h4,7-9,12,15H,2-3,5-6H2,1H3/b9-7-,10-8+,15-11-.
What are the key properties of (Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine?
(Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine has a molecular weight of 213.27 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-3-but-3-enylidene-1,1-difluorooct-4-en-2-imine is sourced from PubChem (CID 166811924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).