4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile

C15H13FN2O — CID 64974345

IUPAC4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNOCc2ccccc2)c1
InChIInChI=1S/C15H13FN2O/c16-15-7-6-13(9-17)8-14(15)10-18-19-11-12-4-2-1-3-5-12/h1-8,18H,10-11H2
InChIKeyZMDWCUWLTBRGOZ-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.92
Rot. Bonds5

About 4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile

4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile (PubChem CID 64974345) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile
PubChem CID64974345
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNOCc2ccccc2)c1
InChIInChI=1S/C15H13FN2O/c16-15-7-6-13(9-17)8-14(15)10-18-19-11-12-4-2-1-3-5-12/h1-8,18H,10-11H2
InChIKeyZMDWCUWLTBRGOZ-UHFFFAOYSA-N
XLogP2.92
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile (CID 64974345) is 4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile is N#Cc1ccc(F)c(CNOCc2ccccc2)c1.
What is the InChIKey of 4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile?
The InChIKey is ZMDWCUWLTBRGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c16-15-7-6-13(9-17)8-14(15)10-18-19-11-12-4-2-1-3-5-12/h1-8,18H,10-11H2.
What are the key properties of 4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile?
4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile has a molecular weight of 256.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(phenylmethoxyamino)methyl]benzonitrile is sourced from PubChem (CID 64974345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).