3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile

C9H7FN2O — CID 145443411

IUPAC3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile
SMILESN#Cc1cccc(CF)c1/C=N/O
InChIInChI=1S/C9H7FN2O/c10-4-7-2-1-3-8(5-11)9(7)6-12-13/h1-3,6,13H,4H2/b12-6+
InChIKeySUYITKMMGLJIIG-WUXMJOGZSA-N
MW178.17 g/mol
LogP1.84
Rot. Bonds2

About 3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile

3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile (PubChem CID 145443411) has the molecular formula C9H7FN2O and a molecular weight of 178.17 g/mol. Its IUPAC name is 3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile.

Molecular Properties

Compound Name3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile
PubChem CID145443411
Molecular FormulaC9H7FN2O
Molecular Weight178.17 g/mol
Exact Mass178.05
IUPAC Name3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile
SMILESN#Cc1cccc(CF)c1/C=N/O
InChIInChI=1S/C9H7FN2O/c10-4-7-2-1-3-8(5-11)9(7)6-12-13/h1-3,6,13H,4H2/b12-6+
InChIKeySUYITKMMGLJIIG-WUXMJOGZSA-N
XLogP1.84
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile?
The IUPAC name of 3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile (CID 145443411) is 3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile.
What is the SMILES notation for 3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile?
The canonical SMILES for 3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile is N#Cc1cccc(CF)c1/C=N/O.
What is the InChIKey of 3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile?
The InChIKey is SUYITKMMGLJIIG-WUXMJOGZSA-N. The full InChI is InChI=1S/C9H7FN2O/c10-4-7-2-1-3-8(5-11)9(7)6-12-13/h1-3,6,13H,4H2/b12-6+.
What are the key properties of 3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile?
3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile has a molecular weight of 178.17 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-2-[(E)-hydroxyiminomethyl]benzonitrile is sourced from PubChem (CID 145443411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).