(E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine

C14H20F2N2 — CID 143763245

IUPAC(E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine
SMILES[H]/N=C(C)/C(=C\C(=C/C)C(=C\C)\C=N\C)C(C)(F)F
InChIInChI=1S/C14H20F2N2/c1-6-11(12(7-2)9-18-5)8-13(10(3)17)14(4,15)16/h6-9,17H,1-5H3/b11-6+,12-7+,13-8+,17-10+,18-9+
InChIKeyYPNDGQXNHXUTBX-IXUQSRFFSA-N
MW254.32 g/mol
LogP4.20
Rot. Bonds5

About (E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine

(E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine (PubChem CID 143763245) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 g/mol. Its IUPAC name is (E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine.

Molecular Properties

Compound Name(E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine
PubChem CID143763245
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name(E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine
SMILES[H]/N=C(C)/C(=C\C(=C/C)C(=C\C)\C=N\C)C(C)(F)F
InChIInChI=1S/C14H20F2N2/c1-6-11(12(7-2)9-18-5)8-13(10(3)17)14(4,15)16/h6-9,17H,1-5H3/b11-6+,12-7+,13-8+,17-10+,18-9+
InChIKeyYPNDGQXNHXUTBX-IXUQSRFFSA-N
XLogP4.20
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine?
The IUPAC name of (E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine (CID 143763245) is (E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine.
What is the SMILES notation for (E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine?
The canonical SMILES for (E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine is [H]/N=C(C)/C(=C\C(=C/C)C(=C\C)\C=N\C)C(C)(F)F.
What is the InChIKey of (E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine?
The InChIKey is YPNDGQXNHXUTBX-IXUQSRFFSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-6-11(12(7-2)9-18-5)8-13(10(3)17)14(4,15)16/h6-9,17H,1-5H3/b11-6+,12-7+,13-8+,17-10+,18-9+.
What are the key properties of (E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine?
(E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine has a molecular weight of 254.32 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z,3E)-5-(1,1-difluoroethyl)-2,3-di(ethylidene)-1-N-methylhept-4-ene-1,6-diimine is sourced from PubChem (CID 143763245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).