(3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile

C13H18F2N2 — CID 138527391

IUPAC(3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile
SMILESC=C(C#N)/C(=C\C=C(\N)C(C)CC)C(C)(F)F
InChIInChI=1S/C13H18F2N2/c1-5-9(2)12(17)7-6-11(10(3)8-16)13(4,14)15/h6-7,9H,3,5,17H2,1-2,4H3/b11-6+,12-7+
InChIKeyOYBWLRDXXTYGAS-GNXRPPCSSA-N
MW240.30 g/mol
LogP3.54
Rot. Bonds5

About (3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile

(3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile (PubChem CID 138527391) has the molecular formula C13H18F2N2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile
PubChem CID138527391
Molecular FormulaC13H18F2N2
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile
SMILESC=C(C#N)/C(=C\C=C(\N)C(C)CC)C(C)(F)F
InChIInChI=1S/C13H18F2N2/c1-5-9(2)12(17)7-6-11(10(3)8-16)13(4,14)15/h6-7,9H,3,5,17H2,1-2,4H3/b11-6+,12-7+
InChIKeyOYBWLRDXXTYGAS-GNXRPPCSSA-N
XLogP3.54
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile?
The IUPAC name of (3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile (CID 138527391) is (3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile.
What is the SMILES notation for (3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile?
The canonical SMILES for (3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile is C=C(C#N)/C(=C\C=C(\N)C(C)CC)C(C)(F)F.
What is the InChIKey of (3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile?
The InChIKey is OYBWLRDXXTYGAS-GNXRPPCSSA-N. The full InChI is InChI=1S/C13H18F2N2/c1-5-9(2)12(17)7-6-11(10(3)8-16)13(4,14)15/h6-7,9H,3,5,17H2,1-2,4H3/b11-6+,12-7+.
What are the key properties of (3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile?
(3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile has a molecular weight of 240.30 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-amino-3-(1,1-difluoroethyl)-7-methyl-2-methylidenenona-3,5-dienenitrile is sourced from PubChem (CID 138527391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).