(2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine

C9H12F2N2 — CID 88578837

IUPAC(2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine
SMILESC=C/C=C(/N=C/C(F)F)C(\N)=C/C
InChIInChI=1S/C9H12F2N2/c1-3-5-8(7(12)4-2)13-6-9(10)11/h3-6,9H,1,12H2,2H3/b7-4+,8-5+,13-6+
InChIKeyUTXOCJAJNMNDJE-IPGAMMMTSA-N
MW186.20 g/mol
LogP2.25
Rot. Bonds4

About (2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine

(2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine (PubChem CID 88578837) has the molecular formula C9H12F2N2 and a molecular weight of 186.20 g/mol. Its IUPAC name is (2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine
PubChem CID88578837
Molecular FormulaC9H12F2N2
Molecular Weight186.20 g/mol
Exact Mass186.10
IUPAC Name(2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine
SMILESC=C/C=C(/N=C/C(F)F)C(\N)=C/C
InChIInChI=1S/C9H12F2N2/c1-3-5-8(7(12)4-2)13-6-9(10)11/h3-6,9H,1,12H2,2H3/b7-4+,8-5+,13-6+
InChIKeyUTXOCJAJNMNDJE-IPGAMMMTSA-N
XLogP2.25
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 52.25
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 (2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine (CID 88578837) is (2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine is C=C/C=C(/N=C/C(F)F)C(\N)=C/C.
What is the InChIKey of (2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine?
The InChIKey is UTXOCJAJNMNDJE-IPGAMMMTSA-N. The full InChI is InChI=1S/C9H12F2N2/c1-3-5-8(7(12)4-2)13-6-9(10)11/h3-6,9H,1,12H2,2H3/b7-4+,8-5+,13-6+.
What are the key properties of (2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine?
(2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine has a molecular weight of 186.20 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(2,2-difluoroethylideneamino)hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 88578837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).