(E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine

C14H14F5NO — CID 14366956

IUPAC(E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine
SMILESCCCC/C=C/C=N/OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H14F5NO/c1-2-3-4-5-6-7-20-21-8-9-10(15)12(17)14(19)13(18)11(9)16/h5-7H,2-4,8H2,1H3/b6-5+,20-7+
InChIKeyPEYJSQOBEFLESI-RGQKVHTQSA-N
MW307.26 g/mol
LogP4.63
Rot. Bonds7

About (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine

(E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine (PubChem CID 14366956) has the molecular formula C14H14F5NO and a molecular weight of 307.26 g/mol. Its IUPAC name is (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine
PubChem CID14366956
Molecular FormulaC14H14F5NO
Molecular Weight307.26 g/mol
Exact Mass307.10
IUPAC Name(E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine
SMILESCCCC/C=C/C=N/OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H14F5NO/c1-2-3-4-5-6-7-20-21-8-9-10(15)12(17)14(19)13(18)11(9)16/h5-7H,2-4,8H2,1H3/b6-5+,20-7+
InChIKeyPEYJSQOBEFLESI-RGQKVHTQSA-N
XLogP4.63
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine?
The IUPAC name of (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine (CID 14366956) is (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine.
What is the SMILES notation for (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine?
The canonical SMILES for (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine is CCCC/C=C/C=N/OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine?
The InChIKey is PEYJSQOBEFLESI-RGQKVHTQSA-N. The full InChI is InChI=1S/C14H14F5NO/c1-2-3-4-5-6-7-20-21-8-9-10(15)12(17)14(19)13(18)11(9)16/h5-7H,2-4,8H2,1H3/b6-5+,20-7+.
What are the key properties of (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine?
(E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine has a molecular weight of 307.26 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]hept-2-en-1-imine is sourced from PubChem (CID 14366956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).