4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile

C8H2F3N3 — CID 5029867

IUPAC4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(N)c(F)c(F)c1C#N
InChIInChI=1S/C8H2F3N3/c9-5-3(1-12)4(2-13)6(10)8(14)7(5)11/h14H2
InChIKeyDWSBLPOJFMENII-UHFFFAOYSA-N
MW197.12 g/mol
LogP1.43
Rot. Bonds

About 4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile

4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile (PubChem CID 5029867) has the molecular formula C8H2F3N3 and a molecular weight of 197.12 g/mol. Its IUPAC name is 4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile
PubChem CID5029867
Molecular FormulaC8H2F3N3
Molecular Weight197.12 g/mol
Exact Mass197.02
IUPAC Name4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(N)c(F)c(F)c1C#N
InChIInChI=1S/C8H2F3N3/c9-5-3(1-12)4(2-13)6(10)8(14)7(5)11/h14H2
InChIKeyDWSBLPOJFMENII-UHFFFAOYSA-N
XLogP1.43
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.12
LogP ≤ 51.43
H-Bond Donors ≤ 51
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-3,5,6-trifluorobenzene-1,2-dicarbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile (CID 5029867) is 4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile is N#Cc1c(F)c(N)c(F)c(F)c1C#N.
What is the InChIKey of 4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The InChIKey is DWSBLPOJFMENII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F3N3/c9-5-3(1-12)4(2-13)6(10)8(14)7(5)11/h14H2.
What are the key properties of 4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile has a molecular weight of 197.12 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trifluorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 5029867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).