(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen

C18H23FN2 — CID 155584310

IUPAC(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen
SMILESC=C(C)/C=C(/C=C\C)Nc1ccc(=C)/c(=C\C=C(/C)F)n1.[H][H]
InChIInChI=1S/C18H21FN2.H2/c1-6-7-16(12-13(2)3)20-18-11-8-14(4)17(21-18)10-9-15(5)19;/h6-12H,2,4H2,1,3,5H3,(H,20,21);1H/b7-6-,15-9+,16-12+,17-10+;
InChIKeyKOMZUHSVKUJJCN-ZTESOPFJSA-N
MW286.39 g/mol
LogP3.84
Rot. Bonds5

About (6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen

(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen (PubChem CID 155584310) has the molecular formula C18H23FN2 and a molecular weight of 286.39 g/mol. Its IUPAC name is (6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen.

Molecular Properties

Compound Name(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen
PubChem CID155584310
Molecular FormulaC18H23FN2
Molecular Weight286.39 g/mol
Exact Mass286.18
IUPAC Name(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen
SMILESC=C(C)/C=C(/C=C\C)Nc1ccc(=C)/c(=C\C=C(/C)F)n1.[H][H]
InChIInChI=1S/C18H21FN2.H2/c1-6-7-16(12-13(2)3)20-18-11-8-14(4)17(21-18)10-9-15(5)19;/h6-12H,2,4H2,1,3,5H3,(H,20,21);1H/b7-6-,15-9+,16-12+,17-10+;
InChIKeyKOMZUHSVKUJJCN-ZTESOPFJSA-N
XLogP3.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide
CID 134187538
N-(2-fluoropropan-2-yl)-2-methyl-6-methylidene-1,5-dihydropyrrolo[2,3-b]pyridin-3-amine
CID 137305119
N'-[(3E,5Z)-7-fluoro-2-methylhepta-1,3,5-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]butanimidamide
CID 139418781
(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-propan-2-ylidenepyridin-2-amine
CID 156033214
(E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide
CID 143338913
N'-[(3Z)-2,4-difluorohexa-1,3,5-trien-3-yl]-N-[(3E)-2-methylpenta-1,3-dien-3-yl]ethanimidamide
CID 144199924
(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine
CID 155584311
N'-methyl-N-(2-methylcyclohepta-1,4,6-trien-1-yl)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethanimidamide
CID 90949376
(5Z,6E)-5,6-di(ethylidene)pyridin-2-amine
CID 130466666
(Z)-N'-methyl-4-methylidene-N-prop-1-en-2-ylhex-2-enimidamide
CID 132125351
N'-[(3Z,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-4-yl]prop-2-enimidamide
CID 134444275
(5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridin-2-amine
CID 134444287

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen?
The IUPAC name of (6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen (CID 155584310) is (6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen.
What is the SMILES notation for (6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen?
The canonical SMILES for (6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen is C=C(C)/C=C(/C=C\C)Nc1ccc(=C)/c(=C\C=C(/C)F)n1.[H][H].
What is the InChIKey of (6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen?
The InChIKey is KOMZUHSVKUJJCN-ZTESOPFJSA-N. The full InChI is InChI=1S/C18H21FN2.H2/c1-6-7-16(12-13(2)3)20-18-11-8-14(4)17(21-18)10-9-15(5)19;/h6-12H,2,4H2,1,3,5H3,(H,20,21);1H/b7-6-,15-9+,16-12+,17-10+;.
What are the key properties of (6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen?
(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen has a molecular weight of 286.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen is sourced from PubChem (CID 155584310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).