2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile

C13H9F2N3 — CID 82013407

IUPAC2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Nc1ccc(F)cc1N
InChIInChI=1S/C13H9F2N3/c14-9-1-3-12(8(5-9)7-16)18-13-4-2-10(15)6-11(13)17/h1-6,18H,17H2
InChIKeyBXEMFUIQFXFYII-UHFFFAOYSA-N
MW245.23 g/mol
LogP3.16
Rot. Bonds2

About 2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile

2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile (PubChem CID 82013407) has the molecular formula C13H9F2N3 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile
PubChem CID82013407
Molecular FormulaC13H9F2N3
Molecular Weight245.23 g/mol
Exact Mass245.08
IUPAC Name2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Nc1ccc(F)cc1N
InChIInChI=1S/C13H9F2N3/c14-9-1-3-12(8(5-9)7-16)18-13-4-2-10(15)6-11(13)17/h1-6,18H,17H2
InChIKeyBXEMFUIQFXFYII-UHFFFAOYSA-N
XLogP3.16
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 53.16
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

2-(2-amino-4-methylanilino)-5-fluorobenzonitrile
CID 82013404
2-(4-aminoanilino)-5-fluorobenzonitrile
CID 63672563
2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile
CID 82014339
5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile
CID 62318209
2-(4-amino-2-methylanilino)-5-fluorobenzonitrile
CID 82014840
5-fluoro-2-(4-fluoro-2-iodoanilino)benzonitrile
CID 79766541
5-fluoro-2-(5-fluoro-2-methylanilino)benzonitrile
CID 63667159
2-(4-chloro-2-fluoroanilino)-5-fluorobenzonitrile
CID 63669042
4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile
CID 107806975
2-[(3-aminopyrazin-2-yl)amino]-5-fluorobenzonitrile
CID 102987010
5-amino-6-(2-cyano-4-fluoroanilino)pyridine-3-carbonitrile
CID 103468902
2-(2-bromoanilino)-5-fluorobenzonitrile
CID 55232513

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile?
The IUPAC name of 2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile (CID 82013407) is 2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile?
The canonical SMILES for 2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Nc1ccc(F)cc1N.
What is the InChIKey of 2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile?
The InChIKey is BXEMFUIQFXFYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3/c14-9-1-3-12(8(5-9)7-16)18-13-4-2-10(15)6-11(13)17/h1-6,18H,17H2.
What are the key properties of 2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile?
2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile has a molecular weight of 245.23 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile is sourced from PubChem (CID 82013407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).