(4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine

C16H21FN2 — CID 176704616

IUPAC(4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine
SMILESC=CNC(C=C(C=C)C(=C)/N=C/C(F)=C\C)=C(C)C
InChIInChI=1S/C16H21FN2/c1-7-14(10-16(12(4)5)18-9-3)13(6)19-11-15(17)8-2/h7-11,18H,1,3,6H2,2,4-5H3/b14-10+,15-8+,19-11+
InChIKeyHYSFDQOEZPVLHQ-VDWWAXQFSA-N
MW260.36 g/mol
LogP4.58
Rot. Bonds7

About (4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine

(4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine (PubChem CID 176704616) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is (4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine
PubChem CID176704616
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name(4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine
SMILESC=CNC(C=C(C=C)C(=C)/N=C/C(F)=C\C)=C(C)C
InChIInChI=1S/C16H21FN2/c1-7-14(10-16(12(4)5)18-9-3)13(6)19-11-15(17)8-2/h7-11,18H,1,3,6H2,2,4-5H3/b14-10+,15-8+,19-11+
InChIKeyHYSFDQOEZPVLHQ-VDWWAXQFSA-N
XLogP4.58
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 54.58
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 (4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine?
The IUPAC name of (4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine (CID 176704616) is (4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine.
What is the SMILES notation for (4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine?
The canonical SMILES for (4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine is C=CNC(C=C(C=C)C(=C)/N=C/C(F)=C\C)=C(C)C.
What is the InChIKey of (4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine?
The InChIKey is HYSFDQOEZPVLHQ-VDWWAXQFSA-N. The full InChI is InChI=1S/C16H21FN2/c1-7-14(10-16(12(4)5)18-9-3)13(6)19-11-15(17)8-2/h7-11,18H,1,3,6H2,2,4-5H3/b14-10+,15-8+,19-11+.
What are the key properties of (4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine?
(4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine has a molecular weight of 260.36 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N,5-bis(ethenyl)-6-[[(E)-2-fluorobut-2-enylidene]amino]-2-methylhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 176704616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).