3-(2-amino-4-fluoroanilino)benzonitrile

C13H10FN3 — CID 29067223

IUPAC3-(2-amino-4-fluoroanilino)benzonitrile
SMILESN#Cc1cccc(Nc2ccc(F)cc2N)c1
InChIInChI=1S/C13H10FN3/c14-10-4-5-13(12(16)7-10)17-11-3-1-2-9(6-11)8-15/h1-7,17H,16H2
InChIKeyLNZBFXYXPRNXEX-UHFFFAOYSA-N
MW227.24 g/mol
LogP3.02
Rot. Bonds2

About 3-(2-amino-4-fluoroanilino)benzonitrile

3-(2-amino-4-fluoroanilino)benzonitrile (PubChem CID 29067223) has the molecular formula C13H10FN3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-(2-amino-4-fluoroanilino)benzonitrile.

Molecular Properties

Compound Name3-(2-amino-4-fluoroanilino)benzonitrile
PubChem CID29067223
Molecular FormulaC13H10FN3
Molecular Weight227.24 g/mol
Exact Mass227.09
IUPAC Name3-(2-amino-4-fluoroanilino)benzonitrile
SMILESN#Cc1cccc(Nc2ccc(F)cc2N)c1
InChIInChI=1S/C13H10FN3/c14-10-4-5-13(12(16)7-10)17-11-3-1-2-9(6-11)8-15/h1-7,17H,16H2
InChIKeyLNZBFXYXPRNXEX-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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Related Compounds

3-(2-amino-5-fluoroanilino)benzonitrile
CID 55067681
3-(4-fluoro-2-iodoanilino)benzonitrile
CID 102816826
3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile
CID 43148749
4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile
CID 107806975
5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile
CID 62318209
3-fluoro-4-(3-fluoroanilino)benzonitrile
CID 43657175
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283
3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile
CID 82292940
2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile
CID 82013407
3-amino-4-(2,6-difluoroanilino)benzonitrile
CID 43518142
3-(5-chloro-2-fluoroanilino)benzonitrile
CID 102815357
3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoroanilino)benzonitrile?
The IUPAC name of 3-(2-amino-4-fluoroanilino)benzonitrile (CID 29067223) is 3-(2-amino-4-fluoroanilino)benzonitrile.
What is the SMILES notation for 3-(2-amino-4-fluoroanilino)benzonitrile?
The canonical SMILES for 3-(2-amino-4-fluoroanilino)benzonitrile is N#Cc1cccc(Nc2ccc(F)cc2N)c1.
What is the InChIKey of 3-(2-amino-4-fluoroanilino)benzonitrile?
The InChIKey is LNZBFXYXPRNXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3/c14-10-4-5-13(12(16)7-10)17-11-3-1-2-9(6-11)8-15/h1-7,17H,16H2.
What are the key properties of 3-(2-amino-4-fluoroanilino)benzonitrile?
3-(2-amino-4-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 3-(2-amino-4-fluoroanilino)benzonitrile is sourced from PubChem (CID 29067223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).