(5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile

C17H23FN2 — CID 155442333

IUPAC(5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile
SMILESCC/C=C(\C=C\C(=C\C(C)=CCC#N)\C=N\C)C(C)F
InChIInChI=1S/C17H23FN2/c1-5-7-17(15(3)18)10-9-16(13-20-4)12-14(2)8-6-11-19/h7-10,12-13,15H,5-6H2,1-4H3/b10-9+,14-8?,16-12-,17-7+,20-13+
InChIKeyNWGMPFDHBZMNHE-AYPCFJQJSA-N
MW274.38 g/mol
LogP4.72
Rot. Bonds7

About (5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile

(5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile (PubChem CID 155442333) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is (5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile.

Molecular Properties

Compound Name(5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile
PubChem CID155442333
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name(5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile
SMILESCC/C=C(\C=C\C(=C\C(C)=CCC#N)\C=N\C)C(C)F
InChIInChI=1S/C17H23FN2/c1-5-7-17(15(3)18)10-9-16(13-20-4)12-14(2)8-6-11-19/h7-10,12-13,15H,5-6H2,1-4H3/b10-9+,14-8?,16-12-,17-7+,20-13+
InChIKeyNWGMPFDHBZMNHE-AYPCFJQJSA-N
XLogP4.72
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
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 (5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile?
The IUPAC name of (5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile (CID 155442333) is (5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile.
What is the SMILES notation for (5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile?
The canonical SMILES for (5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile is CC/C=C(\C=C\C(=C\C(C)=CCC#N)\C=N\C)C(C)F.
What is the InChIKey of (5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile?
The InChIKey is NWGMPFDHBZMNHE-AYPCFJQJSA-N. The full InChI is InChI=1S/C17H23FN2/c1-5-7-17(15(3)18)10-9-16(13-20-4)12-14(2)8-6-11-19/h7-10,12-13,15H,5-6H2,1-4H3/b10-9+,14-8?,16-12-,17-7+,20-13+.
What are the key properties of (5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile?
(5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile has a molecular weight of 274.38 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile is sourced from PubChem (CID 155442333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).