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

C16H18F5NO — CID 91727649

IUPAC(E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]non-2-en-1-imine
SMILESCCCCCC/C=C/C=N/OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H18F5NO/c1-2-3-4-5-6-7-8-9-22-23-10-11-12(17)14(19)16(21)15(20)13(11)18/h7-9H,2-6,10H2,1H3/b8-7+,22-9+
InChIKeyPXJSNFYKIQVDCV-GSXCIMNCSA-N
MW335.32 g/mol
LogP5.41
Rot. Bonds9

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

(E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]non-2-en-1-imine (PubChem CID 91727649) has the molecular formula C16H18F5NO and a molecular weight of 335.32 g/mol. Its IUPAC name is (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]non-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]non-2-en-1-imine
PubChem CID91727649
Molecular FormulaC16H18F5NO
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name(E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]non-2-en-1-imine
SMILESCCCCCC/C=C/C=N/OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H18F5NO/c1-2-3-4-5-6-7-8-9-22-23-10-11-12(17)14(19)16(21)15(20)13(11)18/h7-9H,2-6,10H2,1H3/b8-7+,22-9+
InChIKeyPXJSNFYKIQVDCV-GSXCIMNCSA-N
XLogP5.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.32
LogP ≤ 55.41
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]non-2-en-1-imine?
The IUPAC name of (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]non-2-en-1-imine (CID 91727649) is (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]non-2-en-1-imine.
What is the SMILES notation for (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]non-2-en-1-imine?
The canonical SMILES for (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]non-2-en-1-imine is CCCCCC/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]non-2-en-1-imine?
The InChIKey is PXJSNFYKIQVDCV-GSXCIMNCSA-N. The full InChI is InChI=1S/C16H18F5NO/c1-2-3-4-5-6-7-8-9-22-23-10-11-12(17)14(19)16(21)15(20)13(11)18/h7-9H,2-6,10H2,1H3/b8-7+,22-9+.
What are the key properties of (E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]non-2-en-1-imine?
(E,E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]non-2-en-1-imine has a molecular weight of 335.32 g/mol, XLogP of 5.41, 9 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]non-2-en-1-imine is sourced from PubChem (CID 91727649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).