(Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine

C18H26F3N — CID 135278113

IUPAC(Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine
SMILESCC/C(=C\CCC=C(CC)C(F)(F)F)/C(=C/C)/N=C/C=C\C
InChIInChI=1S/C18H26F3N/c1-5-9-14-22-17(8-4)15(6-2)12-10-11-13-16(7-3)18(19,20)21/h5,8-9,12-14H,6-7,10-11H2,1-4H3/b9-5-,15-12+,16-13?,17-8-,22-14?
InChIKeyMIUMOZBPQSNBQS-DBMZASOQSA-N
MW313.40 g/mol
LogP6.40
Rot. Bonds8

About (Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine

(Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine (PubChem CID 135278113) has the molecular formula C18H26F3N and a molecular weight of 313.40 g/mol. Its IUPAC name is (Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine
PubChem CID135278113
Molecular FormulaC18H26F3N
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Name(Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine
SMILESCC/C(=C\CCC=C(CC)C(F)(F)F)/C(=C/C)/N=C/C=C\C
InChIInChI=1S/C18H26F3N/c1-5-9-14-22-17(8-4)15(6-2)12-10-11-13-16(7-3)18(19,20)21/h5,8-9,12-14H,6-7,10-11H2,1-4H3/b9-5-,15-12+,16-13?,17-8-,22-14?
InChIKeyMIUMOZBPQSNBQS-DBMZASOQSA-N
XLogP6.40
TPSA12.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity463

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine?
The IUPAC name of (Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine (CID 135278113) is (Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine.
What is the SMILES notation for (Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine?
The canonical SMILES for (Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine is CC/C(=C\CCC=C(CC)C(F)(F)F)/C(=C/C)/N=C/C=C\C.
What is the InChIKey of (Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine?
The InChIKey is MIUMOZBPQSNBQS-DBMZASOQSA-N. The full InChI is InChI=1S/C18H26F3N/c1-5-9-14-22-17(8-4)15(6-2)12-10-11-13-16(7-3)18(19,20)21/h5,8-9,12-14H,6-7,10-11H2,1-4H3/b9-5-,15-12+,16-13?,17-8-,22-14?.
What are the key properties of (Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine?
(Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine has a molecular weight of 313.40 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine is sourced from PubChem (CID 135278113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).