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

C13H9F2N3 — CID 62318209

IUPAC5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile
SMILESN#Cc1cc(Nc2ccc(F)cc2N)ccc1F
InChIInChI=1S/C13H9F2N3/c14-9-1-4-13(12(17)6-9)18-10-2-3-11(15)8(5-10)7-16/h1-6,18H,17H2
InChIKeyPAYGOJDIZSNLHM-UHFFFAOYSA-N
MW245.23 g/mol
LogP3.16
Rot. Bonds2

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

5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile (PubChem CID 62318209) has the molecular formula C13H9F2N3 and a molecular weight of 245.23 g/mol. Its IUPAC name is 5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile
PubChem CID62318209
Molecular FormulaC13H9F2N3
Molecular Weight245.23 g/mol
Exact Mass245.08
IUPAC Name5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile
SMILESN#Cc1cc(Nc2ccc(F)cc2N)ccc1F
InChIInChI=1S/C13H9F2N3/c14-9-1-4-13(12(17)6-9)18-10-2-3-11(15)8(5-10)7-16/h1-6,18H,17H2
InChIKeyPAYGOJDIZSNLHM-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-(2-amino-4-fluoro-5-methylanilino)-2-fluorobenzonitrile
CID 103590292
2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile
CID 82013407
5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
CID 114890634
2-amino-5-(2-bromo-4-fluoroanilino)benzonitrile
CID 115499059
2-(3,4-difluoroanilino)-5-fluorobenzonitrile
CID 63668514
5-(4-chloro-2-cyanoanilino)-2-fluorobenzonitrile
CID 62492574
2-(4-aminoanilino)-5-fluorobenzonitrile
CID 63672563
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile
CID 55057774
4-(2-amino-4-iodoanilino)benzene-1,2-dicarbonitrile
CID 107787081
4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile
CID 107787128
4-chloro-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148758

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile?
The IUPAC name of 5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile (CID 62318209) is 5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile?
The canonical SMILES for 5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile is N#Cc1cc(Nc2ccc(F)cc2N)ccc1F.
What is the InChIKey of 5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile?
The InChIKey is PAYGOJDIZSNLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3/c14-9-1-4-13(12(17)6-9)18-10-2-3-11(15)8(5-10)7-16/h1-6,18H,17H2.
What are the key properties of 5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile?
5-(2-amino-4-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-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile is sourced from PubChem (CID 62318209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).