ethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine

C12H19FN2 — CID 153350434

IUPACethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine
SMILESC=CC(=C)C(=C)/C(F)=C(/CN)N=C.CC
InChIInChI=1S/C10H13FN2.C2H6/c1-5-7(2)8(3)10(11)9(6-12)13-4;1-2/h5H,1-4,6,12H2;1-2H3/b10-9+;
InChIKeyLEPJYVKULCXWFF-RRABGKBLSA-N
MW210.30 g/mol
LogP3.15
Rot. Bonds5

About ethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine

ethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine (PubChem CID 153350434) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is ethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine.

Molecular Properties

Compound Nameethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine
PubChem CID153350434
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Nameethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine
SMILESC=CC(=C)C(=C)/C(F)=C(/CN)N=C.CC
InChIInChI=1S/C10H13FN2.C2H6/c1-5-7(2)8(3)10(11)9(6-12)13-4;1-2/h5H,1-4,6,12H2;1-2H3/b10-9+;
InChIKeyLEPJYVKULCXWFF-RRABGKBLSA-N
XLogP3.15
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.15
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 ethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine?
The IUPAC name of ethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine (CID 153350434) is ethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine.
What is the SMILES notation for ethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine?
The canonical SMILES for ethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine is C=CC(=C)C(=C)/C(F)=C(/CN)N=C.CC.
What is the InChIKey of ethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine?
The InChIKey is LEPJYVKULCXWFF-RRABGKBLSA-N. The full InChI is InChI=1S/C10H13FN2.C2H6/c1-5-7(2)8(3)10(11)9(6-12)13-4;1-2/h5H,1-4,6,12H2;1-2H3/b10-9+;.
What are the key properties of ethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine?
ethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine has a molecular weight of 210.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-3-fluoro-4,5-dimethylidene-2-(methylideneamino)hepta-2,6-dien-1-amine is sourced from PubChem (CID 153350434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).