(E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine

C16H12F5NO — CID 91727564

IUPAC(E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine
SMILESCc1ccc(C)c(/C=N/OCc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C16H12F5NO/c1-8-3-4-9(2)10(5-8)6-22-23-7-11-12(17)14(19)16(21)15(20)13(11)18/h3-6H,7H2,1-2H3/b22-6+
InChIKeyFANGMNLMMDALHM-GEVRCRHISA-N
MW329.27 g/mol
LogP4.55
Rot. Bonds4

About (E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine

(E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine (PubChem CID 91727564) has the molecular formula C16H12F5NO and a molecular weight of 329.27 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine
PubChem CID91727564
Molecular FormulaC16H12F5NO
Molecular Weight329.27 g/mol
Exact Mass329.08
IUPAC Name(E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine
SMILESCc1ccc(C)c(/C=N/OCc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C16H12F5NO/c1-8-3-4-9(2)10(5-8)6-22-23-7-11-12(17)14(19)16(21)15(20)13(11)18/h3-6H,7H2,1-2H3/b22-6+
InChIKeyFANGMNLMMDALHM-GEVRCRHISA-N
XLogP4.55
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine?
The IUPAC name of (E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine (CID 91727564) is (E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine.
What is the SMILES notation for (E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine?
The canonical SMILES for (E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine is Cc1ccc(C)c(/C=N/OCc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of (E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine?
The InChIKey is FANGMNLMMDALHM-GEVRCRHISA-N. The full InChI is InChI=1S/C16H12F5NO/c1-8-3-4-9(2)10(5-8)6-22-23-7-11-12(17)14(19)16(21)15(20)13(11)18/h3-6H,7H2,1-2H3/b22-6+.
What are the key properties of (E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine?
(E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine has a molecular weight of 329.27 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylphenyl)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]methanimine is sourced from PubChem (CID 91727564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).