2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline

C15H11F5N2O — CID 91752812

IUPAC2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline
SMILESC/C(=N\OCc1c(F)c(F)c(F)c(F)c1F)c1ccccc1N
InChIInChI=1S/C15H11F5N2O/c1-7(8-4-2-3-5-10(8)21)22-23-6-9-11(16)13(18)15(20)14(19)12(9)17/h2-5H,6,21H2,1H3/b22-7+
InChIKeyIMEZFULKLNMRHL-QPJQQBGISA-N
MW330.26 g/mol
LogP3.91
Rot. Bonds4

About 2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline

2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline (PubChem CID 91752812) has the molecular formula C15H11F5N2O and a molecular weight of 330.26 g/mol. Its IUPAC name is 2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline.

Molecular Properties

Compound Name2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline
PubChem CID91752812
Molecular FormulaC15H11F5N2O
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Name2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline
SMILESC/C(=N\OCc1c(F)c(F)c(F)c(F)c1F)c1ccccc1N
InChIInChI=1S/C15H11F5N2O/c1-7(8-4-2-3-5-10(8)21)22-23-6-9-11(16)13(18)15(20)14(19)12(9)17/h2-5H,6,21H2,1H3/b22-7+
InChIKeyIMEZFULKLNMRHL-QPJQQBGISA-N
XLogP3.91
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline?
The IUPAC name of 2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline (CID 91752812) is 2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline.
What is the SMILES notation for 2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline?
The canonical SMILES for 2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline is C/C(=N\OCc1c(F)c(F)c(F)c(F)c1F)c1ccccc1N.
What is the InChIKey of 2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline?
The InChIKey is IMEZFULKLNMRHL-QPJQQBGISA-N. The full InChI is InChI=1S/C15H11F5N2O/c1-7(8-4-2-3-5-10(8)21)22-23-6-9-11(16)13(18)15(20)14(19)12(9)17/h2-5H,6,21H2,1H3/b22-7+.
What are the key properties of 2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline?
2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline has a molecular weight of 330.26 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]carbonimidoyl]aniline is sourced from PubChem (CID 91752812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).