5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile

C13H9F2N3 — CID 55057774

IUPAC5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile
SMILESN#Cc1cc(Nc2cc(N)cc(F)c2)ccc1F
InChIInChI=1S/C13H9F2N3/c14-9-4-10(17)6-12(5-9)18-11-1-2-13(15)8(3-11)7-16/h1-6,18H,17H2
InChIKeyXQDSBPPKUZOGPQ-UHFFFAOYSA-N
MW245.23 g/mol
LogP3.16
Rot. Bonds2

About 5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile

5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile (PubChem CID 55057774) has the molecular formula C13H9F2N3 and a molecular weight of 245.23 g/mol. Its IUPAC name is 5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile
PubChem CID55057774
Molecular FormulaC13H9F2N3
Molecular Weight245.23 g/mol
Exact Mass245.08
IUPAC Name5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile
SMILESN#Cc1cc(Nc2cc(N)cc(F)c2)ccc1F
InChIInChI=1S/C13H9F2N3/c14-9-4-10(17)6-12(5-9)18-11-1-2-13(15)8(3-11)7-16/h1-6,18H,17H2
InChIKeyXQDSBPPKUZOGPQ-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

5-(3-amino-5-methylanilino)-2-fluorobenzonitrile
CID 112647670
5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile
CID 80739754
5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile
CID 80739405
5-anilino-2-fluorobenzonitrile
CID 166901089
5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile
CID 62318209
5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
CID 114890634
5-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-2-fluorobenzonitrile
CID 80908581
5-(2-amino-4-fluoro-5-methylanilino)-2-fluorobenzonitrile
CID 103590292
2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092
methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
CID 62316704
5-(4-chloro-2-cyanoanilino)-2-fluorobenzonitrile
CID 62492574
2-fluoro-5-(1H-pyrazol-4-ylamino)benzonitrile
CID 125449171

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile (CID 55057774) is 5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile is N#Cc1cc(Nc2cc(N)cc(F)c2)ccc1F.
What is the InChIKey of 5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile?
The InChIKey is XQDSBPPKUZOGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3/c14-9-4-10(17)6-12(5-9)18-11-1-2-13(15)8(3-11)7-16/h1-6,18H,17H2.
What are the key properties of 5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile?
5-(3-amino-5-fluoroanilino)-2-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 5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile is sourced from PubChem (CID 55057774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).