(3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine

C13H17F2N — CID 166817890

IUPAC(3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine
SMILES[H]/N=C(C(/C)=C/C=C(/C=C/C)C(=C)C)\C(F)F
InChIInChI=1S/C13H17F2N/c1-5-6-11(9(2)3)8-7-10(4)12(16)13(14)15/h5-8,13,16H,2H2,1,3-4H3/b6-5+,10-7+,11-8-,16-12-
InChIKeyDTJXKVWMZQMWTB-WRPWMKSQSA-N
MW225.28 g/mol
LogP4.30
Rot. Bonds5

About (3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine

(3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine (PubChem CID 166817890) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is (3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine.

Molecular Properties

Compound Name(3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine
PubChem CID166817890
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name(3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine
SMILES[H]/N=C(C(/C)=C/C=C(/C=C/C)C(=C)C)\C(F)F
InChIInChI=1S/C13H17F2N/c1-5-6-11(9(2)3)8-7-10(4)12(16)13(14)15/h5-8,13,16H,2H2,1,3-4H3/b6-5+,10-7+,11-8-,16-12-
InChIKeyDTJXKVWMZQMWTB-WRPWMKSQSA-N
XLogP4.30
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine?
The IUPAC name of (3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine (CID 166817890) is (3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine.
What is the SMILES notation for (3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine?
The canonical SMILES for (3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine is [H]/N=C(C(/C)=C/C=C(/C=C/C)C(=C)C)\C(F)F.
What is the InChIKey of (3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine?
The InChIKey is DTJXKVWMZQMWTB-WRPWMKSQSA-N. The full InChI is InChI=1S/C13H17F2N/c1-5-6-11(9(2)3)8-7-10(4)12(16)13(14)15/h5-8,13,16H,2H2,1,3-4H3/b6-5+,10-7+,11-8-,16-12-.
What are the key properties of (3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine?
(3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine has a molecular weight of 225.28 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,7E)-1,1-difluoro-3-methyl-6-prop-1-en-2-ylnona-3,5,7-trien-2-imine is sourced from PubChem (CID 166817890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).