4-amino-5-fluoro-2-phenoxybenzonitrile

C13H9FN2O — CID 23523821

IUPAC4-amino-5-fluoro-2-phenoxybenzonitrile
SMILESN#Cc1cc(F)c(N)cc1Oc1ccccc1
InChIInChI=1S/C13H9FN2O/c14-11-6-9(8-15)13(7-12(11)16)17-10-4-2-1-3-5-10/h1-7H,16H2
InChIKeyRFEJBQBMTZDSOV-UHFFFAOYSA-N
MW228.23 g/mol
LogP3.07
Rot. Bonds2

About 4-amino-5-fluoro-2-phenoxybenzonitrile

4-amino-5-fluoro-2-phenoxybenzonitrile (PubChem CID 23523821) has the molecular formula C13H9FN2O and a molecular weight of 228.23 g/mol. Its IUPAC name is 4-amino-5-fluoro-2-phenoxybenzonitrile.

Molecular Properties

Compound Name4-amino-5-fluoro-2-phenoxybenzonitrile
PubChem CID23523821
Molecular FormulaC13H9FN2O
Molecular Weight228.23 g/mol
Exact Mass228.07
IUPAC Name4-amino-5-fluoro-2-phenoxybenzonitrile
SMILESN#Cc1cc(F)c(N)cc1Oc1ccccc1
InChIInChI=1S/C13H9FN2O/c14-11-6-9(8-15)13(7-12(11)16)17-10-4-2-1-3-5-10/h1-7H,16H2
InChIKeyRFEJBQBMTZDSOV-UHFFFAOYSA-N
XLogP3.07
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-2-phenoxybenzonitrile?
The IUPAC name of 4-amino-5-fluoro-2-phenoxybenzonitrile (CID 23523821) is 4-amino-5-fluoro-2-phenoxybenzonitrile.
What is the SMILES notation for 4-amino-5-fluoro-2-phenoxybenzonitrile?
The canonical SMILES for 4-amino-5-fluoro-2-phenoxybenzonitrile is N#Cc1cc(F)c(N)cc1Oc1ccccc1.
What is the InChIKey of 4-amino-5-fluoro-2-phenoxybenzonitrile?
The InChIKey is RFEJBQBMTZDSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O/c14-11-6-9(8-15)13(7-12(11)16)17-10-4-2-1-3-5-10/h1-7H,16H2.
What are the key properties of 4-amino-5-fluoro-2-phenoxybenzonitrile?
4-amino-5-fluoro-2-phenoxybenzonitrile has a molecular weight of 228.23 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-2-phenoxybenzonitrile is sourced from PubChem (CID 23523821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).