2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine

C6H4F4N2O2 — CID 87941277

IUPAC2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine
SMILESNC1C=C(F)C(F)([N+](=O)[O-])C(F)=C1F
InChIInChI=1S/C6H4F4N2O2/c7-3-1-2(11)4(8)5(9)6(3,10)12(13)14/h1-2H,11H2
InChIKeyOGVUBPQPVRTHEC-UHFFFAOYSA-N
MW212.10 g/mol
LogP1.27
Rot. Bonds1

About 2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine

2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine (PubChem CID 87941277) has the molecular formula C6H4F4N2O2 and a molecular weight of 212.10 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine
PubChem CID87941277
Molecular FormulaC6H4F4N2O2
Molecular Weight212.10 g/mol
Exact Mass212.02
IUPAC Name2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine
SMILESNC1C=C(F)C(F)([N+](=O)[O-])C(F)=C1F
InChIInChI=1S/C6H4F4N2O2/c7-3-1-2(11)4(8)5(9)6(3,10)12(13)14/h1-2H,11H2
InChIKeyOGVUBPQPVRTHEC-UHFFFAOYSA-N
XLogP1.27
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.10
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine 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 2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine?
The IUPAC name of 2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine (CID 87941277) is 2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine.
What is the SMILES notation for 2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine?
The canonical SMILES for 2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine is NC1C=C(F)C(F)([N+](=O)[O-])C(F)=C1F.
What is the InChIKey of 2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine?
The InChIKey is OGVUBPQPVRTHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F4N2O2/c7-3-1-2(11)4(8)5(9)6(3,10)12(13)14/h1-2H,11H2.
What are the key properties of 2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine?
2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine has a molecular weight of 212.10 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine is sourced from PubChem (CID 87941277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).