N-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine

C21H28FN — CID 155297891

IUPACN-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine
SMILESC=NC(=C)/C(F)=C\C(C1=CCC(CC)C(CC)=C1)=C(\C)C(=C)C
InChIInChI=1S/C21H28FN/c1-8-17-10-11-19(12-18(17)9-2)20(15(5)14(3)4)13-21(22)16(6)23-7/h11-13,17H,3,6-10H2,1-2,4-5H3/b20-15+,21-13+
InChIKeyKRGGEYIPVXITOP-AJMPDFPPSA-N
MW313.46 g/mol
LogP6.64
Rot. Bonds7

About N-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine

N-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine (PubChem CID 155297891) has the molecular formula C21H28FN and a molecular weight of 313.46 g/mol. Its IUPAC name is N-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine.

Molecular Properties

Compound NameN-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine
PubChem CID155297891
Molecular FormulaC21H28FN
Molecular Weight313.46 g/mol
Exact Mass313.22
IUPAC NameN-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine
SMILESC=NC(=C)/C(F)=C\C(C1=CCC(CC)C(CC)=C1)=C(\C)C(=C)C
InChIInChI=1S/C21H28FN/c1-8-17-10-11-19(12-18(17)9-2)20(15(5)14(3)4)13-21(22)16(6)23-7/h11-13,17H,3,6-10H2,1-2,4-5H3/b20-15+,21-13+
InChIKeyKRGGEYIPVXITOP-AJMPDFPPSA-N
XLogP6.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.46
LogP ≤ 56.64
H-Bond Donors ≤ 50
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 N-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine?
The IUPAC name of N-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine (CID 155297891) is N-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine.
What is the SMILES notation for N-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine?
The canonical SMILES for N-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine is C=NC(=C)/C(F)=C\C(C1=CCC(CC)C(CC)=C1)=C(\C)C(=C)C.
What is the InChIKey of N-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine?
The InChIKey is KRGGEYIPVXITOP-AJMPDFPPSA-N. The full InChI is InChI=1S/C21H28FN/c1-8-17-10-11-19(12-18(17)9-2)20(15(5)14(3)4)13-21(22)16(6)23-7/h11-13,17H,3,6-10H2,1-2,4-5H3/b20-15+,21-13+.
What are the key properties of N-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine?
N-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine has a molecular weight of 313.46 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5-(4,5-diethylcyclohexa-1,5-dien-1-yl)-3-fluoro-6,7-dimethylocta-1,3,5,7-tetraen-2-yl]methanimine is sourced from PubChem (CID 155297891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).