(E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine

C15H18F5NO — CID 91752800

IUPAC(E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine
SMILESCCCC/C(=N\OCc1c(F)c(F)c(F)c(F)c1F)C(C)C
InChIInChI=1S/C15H18F5NO/c1-4-5-6-10(8(2)3)21-22-7-9-11(16)13(18)15(20)14(19)12(9)17/h8H,4-7H2,1-3H3/b21-10+
InChIKeyMVHPLUGMPFYDEJ-UFFVCSGVSA-N
MW323.31 g/mol
LogP5.10
Rot. Bonds7

About (E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine

(E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine (PubChem CID 91752800) has the molecular formula C15H18F5NO and a molecular weight of 323.31 g/mol. Its IUPAC name is (E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine.

Molecular Properties

Compound Name(E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine
PubChem CID91752800
Molecular FormulaC15H18F5NO
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC Name(E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine
SMILESCCCC/C(=N\OCc1c(F)c(F)c(F)c(F)c1F)C(C)C
InChIInChI=1S/C15H18F5NO/c1-4-5-6-10(8(2)3)21-22-7-9-11(16)13(18)15(20)14(19)12(9)17/h8H,4-7H2,1-3H3/b21-10+
InChIKeyMVHPLUGMPFYDEJ-UFFVCSGVSA-N
XLogP5.10
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.31
LogP ≤ 55.10
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)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine?
The IUPAC name of (E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine (CID 91752800) is (E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine.
What is the SMILES notation for (E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine?
The canonical SMILES for (E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine is CCCC/C(=N\OCc1c(F)c(F)c(F)c(F)c1F)C(C)C.
What is the InChIKey of (E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine?
The InChIKey is MVHPLUGMPFYDEJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C15H18F5NO/c1-4-5-6-10(8(2)3)21-22-7-9-11(16)13(18)15(20)14(19)12(9)17/h8H,4-7H2,1-3H3/b21-10+.
What are the key properties of (E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine?
(E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine has a molecular weight of 323.31 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]heptan-3-imine is sourced from PubChem (CID 91752800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).