(3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine

C12H14F2N2 — CID 142056167

IUPAC(3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine
SMILESC=C(C)/C=N/C(=C)C(=C)/C(F)=C(/F)C(=C)N
InChIInChI=1S/C12H14F2N2/c1-7(2)6-16-10(5)8(3)11(13)12(14)9(4)15/h6H,1,3-5,15H2,2H3/b12-11-,16-6+
InChIKeyRMEDDAGGHWFEOZ-CDIOEGICSA-N
MW224.25 g/mol
LogP3.33
Rot. Bonds5

About (3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine

(3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine (PubChem CID 142056167) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is (3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine.

Molecular Properties

Compound Name(3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine
PubChem CID142056167
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name(3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine
SMILESC=C(C)/C=N/C(=C)C(=C)/C(F)=C(/F)C(=C)N
InChIInChI=1S/C12H14F2N2/c1-7(2)6-16-10(5)8(3)11(13)12(14)9(4)15/h6H,1,3-5,15H2,2H3/b12-11-,16-6+
InChIKeyRMEDDAGGHWFEOZ-CDIOEGICSA-N
XLogP3.33
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.33
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 (3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine?
The IUPAC name of (3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine (CID 142056167) is (3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine.
What is the SMILES notation for (3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine?
The canonical SMILES for (3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine is C=C(C)/C=N/C(=C)C(=C)/C(F)=C(/F)C(=C)N.
What is the InChIKey of (3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine?
The InChIKey is RMEDDAGGHWFEOZ-CDIOEGICSA-N. The full InChI is InChI=1S/C12H14F2N2/c1-7(2)6-16-10(5)8(3)11(13)12(14)9(4)15/h6H,1,3-5,15H2,2H3/b12-11-,16-6+.
What are the key properties of (3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine?
(3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine has a molecular weight of 224.25 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3,4-difluoro-5-methylidene-6-(2-methylprop-2-enylideneamino)hepta-1,3,6-trien-2-amine is sourced from PubChem (CID 142056167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).