4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile

C13H4F7N3 — CID 22971706

IUPAC4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile
SMILESN#Cc1c(F)c(F)c(N)c(F)c1Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H4F7N3/c14-4-1-5(15)8(18)13(7(4)17)23-12-3(2-21)6(16)9(19)11(22)10(12)20/h1,23H,22H2
InChIKeyVZLGCQBDCCLTTH-UHFFFAOYSA-N
MW335.18 g/mol
LogP3.86
Rot. Bonds2

About 4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile

4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile (PubChem CID 22971706) has the molecular formula C13H4F7N3 and a molecular weight of 335.18 g/mol. Its IUPAC name is 4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile.

Molecular Properties

Compound Name4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile
PubChem CID22971706
Molecular FormulaC13H4F7N3
Molecular Weight335.18 g/mol
Exact Mass335.03
IUPAC Name4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile
SMILESN#Cc1c(F)c(F)c(N)c(F)c1Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H4F7N3/c14-4-1-5(15)8(18)13(7(4)17)23-12-3(2-21)6(16)9(19)11(22)10(12)20/h1,23H,22H2
InChIKeyVZLGCQBDCCLTTH-UHFFFAOYSA-N
XLogP3.86
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107643342
5,6-dimethyl-3-(2,3,5,6-tetrafluoroanilino)pyridazine-4-carbonitrile
CID 107644815
4-amino-2,3,6-trifluorobenzonitrile
CID 141312081
2-methyl-6-(2,3,5,6-tetrafluoroanilino)pyridine-4-carbonitrile
CID 107644839
3-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107644811
5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107644805
2-amino-3-bromo-4,6-difluorobenzonitrile
CID 102742071
ethane;2,3,5,6-tetrafluoroaniline
CID 154678720
2-amino-3,6-difluoro-5-iodobenzonitrile
CID 133054270
3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile
CID 123423968
4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile
CID 88901841
4-[amino-[(2Z,3E)-2,3-bis[amino-(4-amino-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 135217039

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile?
The IUPAC name of 4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile (CID 22971706) is 4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile.
What is the SMILES notation for 4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile?
The canonical SMILES for 4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile is N#Cc1c(F)c(F)c(N)c(F)c1Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile?
The InChIKey is VZLGCQBDCCLTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F7N3/c14-4-1-5(15)8(18)13(7(4)17)23-12-3(2-21)6(16)9(19)11(22)10(12)20/h1,23H,22H2.
What are the key properties of 4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile?
4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile has a molecular weight of 335.18 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3,5-trifluoro-6-(2,3,5,6-tetrafluoroanilino)benzonitrile is sourced from PubChem (CID 22971706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).