2-(4-aminoanilino)-5-fluorobenzonitrile

C13H10FN3 — CID 63672563

IUPAC2-(4-aminoanilino)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Nc1ccc(N)cc1
InChIInChI=1S/C13H10FN3/c14-10-1-6-13(9(7-10)8-15)17-12-4-2-11(16)3-5-12/h1-7,17H,16H2
InChIKeyINXNUSYVPAXWQM-UHFFFAOYSA-N
MW227.24 g/mol
LogP3.02
Rot. Bonds2

About 2-(4-aminoanilino)-5-fluorobenzonitrile

2-(4-aminoanilino)-5-fluorobenzonitrile (PubChem CID 63672563) has the molecular formula C13H10FN3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-(4-aminoanilino)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-aminoanilino)-5-fluorobenzonitrile
PubChem CID63672563
Molecular FormulaC13H10FN3
Molecular Weight227.24 g/mol
Exact Mass227.09
IUPAC Name2-(4-aminoanilino)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Nc1ccc(N)cc1
InChIInChI=1S/C13H10FN3/c14-10-1-6-13(9(7-10)8-15)17-12-4-2-11(16)3-5-12/h1-7,17H,16H2
InChIKeyINXNUSYVPAXWQM-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminoanilino)-5-fluorobenzonitrile?
The IUPAC name of 2-(4-aminoanilino)-5-fluorobenzonitrile (CID 63672563) is 2-(4-aminoanilino)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(4-aminoanilino)-5-fluorobenzonitrile?
The canonical SMILES for 2-(4-aminoanilino)-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Nc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminoanilino)-5-fluorobenzonitrile?
The InChIKey is INXNUSYVPAXWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3/c14-10-1-6-13(9(7-10)8-15)17-12-4-2-11(16)3-5-12/h1-7,17H,16H2.
What are the key properties of 2-(4-aminoanilino)-5-fluorobenzonitrile?
2-(4-aminoanilino)-5-fluorobenzonitrile 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 2-(4-aminoanilino)-5-fluorobenzonitrile is sourced from PubChem (CID 63672563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).