4-(2-amino-6-fluoroanilino)benzonitrile

C13H10FN3 — CID 112740450

IUPAC4-(2-amino-6-fluoroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2c(N)cccc2F)cc1
InChIInChI=1S/C13H10FN3/c14-11-2-1-3-12(16)13(11)17-10-6-4-9(8-15)5-7-10/h1-7,17H,16H2
InChIKeyNEPJHXYZYRBFIF-UHFFFAOYSA-N
MW227.24 g/mol
LogP3.02
Rot. Bonds2

About 4-(2-amino-6-fluoroanilino)benzonitrile

4-(2-amino-6-fluoroanilino)benzonitrile (PubChem CID 112740450) has the molecular formula C13H10FN3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 4-(2-amino-6-fluoroanilino)benzonitrile.

Molecular Properties

Compound Name4-(2-amino-6-fluoroanilino)benzonitrile
PubChem CID112740450
Molecular FormulaC13H10FN3
Molecular Weight227.24 g/mol
Exact Mass227.09
IUPAC Name4-(2-amino-6-fluoroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2c(N)cccc2F)cc1
InChIInChI=1S/C13H10FN3/c14-11-2-1-3-12(16)13(11)17-10-6-4-9(8-15)5-7-10/h1-7,17H,16H2
InChIKeyNEPJHXYZYRBFIF-UHFFFAOYSA-N
XLogP3.02
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 53.02
H-Bond Donors ≤ 52
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-(2-amino-6-fluoroanilino)benzonitrile?
The IUPAC name of 4-(2-amino-6-fluoroanilino)benzonitrile (CID 112740450) is 4-(2-amino-6-fluoroanilino)benzonitrile.
What is the SMILES notation for 4-(2-amino-6-fluoroanilino)benzonitrile?
The canonical SMILES for 4-(2-amino-6-fluoroanilino)benzonitrile is N#Cc1ccc(Nc2c(N)cccc2F)cc1.
What is the InChIKey of 4-(2-amino-6-fluoroanilino)benzonitrile?
The InChIKey is NEPJHXYZYRBFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3/c14-11-2-1-3-12(16)13(11)17-10-6-4-9(8-15)5-7-10/h1-7,17H,16H2.
What are the key properties of 4-(2-amino-6-fluoroanilino)benzonitrile?
4-(2-amino-6-fluoroanilino)benzonitrile has a molecular weight of 227.24 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-fluoroanilino)benzonitrile is sourced from PubChem (CID 112740450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).