(2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine

C16H20F2N2 — CID 166485412

IUPAC(2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine
SMILESC=NC(=C)/C=C\C(=C)C(=C)/C=C(/CN)C(=C)C(C)(F)F
InChIInChI=1S/C16H20F2N2/c1-11(7-8-13(3)20-6)12(2)9-15(10-19)14(4)16(5,17)18/h7-9H,1-4,6,10,19H2,5H3/b8-7-,15-9-
InChIKeyLZYYDADKISOTFB-HNIGGUEPSA-N
MW278.35 g/mol
LogP3.97
Rot. Bonds8

About (2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine

(2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine (PubChem CID 166485412) has the molecular formula C16H20F2N2 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine.

Molecular Properties

Compound Name(2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine
PubChem CID166485412
Molecular FormulaC16H20F2N2
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine
SMILESC=NC(=C)/C=C\C(=C)C(=C)/C=C(/CN)C(=C)C(C)(F)F
InChIInChI=1S/C16H20F2N2/c1-11(7-8-13(3)20-6)12(2)9-15(10-19)14(4)16(5,17)18/h7-9H,1-4,6,10,19H2,5H3/b8-7-,15-9-
InChIKeyLZYYDADKISOTFB-HNIGGUEPSA-N
XLogP3.97
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.97
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,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine?
The IUPAC name of (2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine (CID 166485412) is (2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine.
What is the SMILES notation for (2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine?
The canonical SMILES for (2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine is C=NC(=C)/C=C\C(=C)C(=C)/C=C(/CN)C(=C)C(C)(F)F.
What is the InChIKey of (2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine?
The InChIKey is LZYYDADKISOTFB-HNIGGUEPSA-N. The full InChI is InChI=1S/C16H20F2N2/c1-11(7-8-13(3)20-6)12(2)9-15(10-19)14(4)16(5,17)18/h7-9H,1-4,6,10,19H2,5H3/b8-7-,15-9-.
What are the key properties of (2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine?
(2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine has a molecular weight of 278.35 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-2-(3,3-difluorobut-1-en-2-yl)-4,5-dimethylidene-8-(methylideneamino)nona-2,6,8-trien-1-amine is sourced from PubChem (CID 166485412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).