N-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine

C13H18F3N — CID 155442270

IUPACN-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine
SMILESC=N/C=C/C(=C/C(=C\CC)CC(F)F)C(C)F
InChIInChI=1S/C13H18F3N/c1-4-5-11(9-13(15)16)8-12(10(2)14)6-7-17-3/h5-8,10,13H,3-4,9H2,1-2H3/b7-6+,11-5+,12-8-
InChIKeyJJQRNUXCBAPRTH-IEHMCDDASA-N
MW245.29 g/mol
LogP4.48
Rot. Bonds7

About N-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine

N-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine (PubChem CID 155442270) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is N-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine
PubChem CID155442270
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC NameN-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine
SMILESC=N/C=C/C(=C/C(=C\CC)CC(F)F)C(C)F
InChIInChI=1S/C13H18F3N/c1-4-5-11(9-13(15)16)8-12(10(2)14)6-7-17-3/h5-8,10,13H,3-4,9H2,1-2H3/b7-6+,11-5+,12-8-
InChIKeyJJQRNUXCBAPRTH-IEHMCDDASA-N
XLogP4.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 54.48
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-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine?
The IUPAC name of N-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine (CID 155442270) is N-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine.
What is the SMILES notation for N-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine?
The canonical SMILES for N-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine is C=N/C=C/C(=C/C(=C\CC)CC(F)F)C(C)F.
What is the InChIKey of N-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine?
The InChIKey is JJQRNUXCBAPRTH-IEHMCDDASA-N. The full InChI is InChI=1S/C13H18F3N/c1-4-5-11(9-13(15)16)8-12(10(2)14)6-7-17-3/h5-8,10,13H,3-4,9H2,1-2H3/b7-6+,11-5+,12-8-.
What are the key properties of N-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine?
N-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine has a molecular weight of 245.29 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z,5Z)-5-(2,2-difluoroethyl)-3-(1-fluoroethyl)octa-1,3,5-trienyl]methanimine is sourced from PubChem (CID 155442270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).