dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate

C13H13F3N4O4 — CID 175109548

IUPACdimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate
SMILESCOC(=O)C1N=NN(c2ccccc2)N(C(=O)OC)C1C(F)(F)F
InChIInChI=1S/C13H13F3N4O4/c1-23-11(21)9-10(13(14,15)16)19(12(22)24-2)20(18-17-9)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3
InChIKeyIDMQNIQFUVDRRK-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.33
Rot. Bonds2

About dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate

dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate (PubChem CID 175109548) has the molecular formula C13H13F3N4O4 and a molecular weight of 346.27 g/mol. Its IUPAC name is dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate
PubChem CID175109548
Molecular FormulaC13H13F3N4O4
Molecular Weight346.27 g/mol
Exact Mass346.09
IUPAC Namedimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate
SMILESCOC(=O)C1N=NN(c2ccccc2)N(C(=O)OC)C1C(F)(F)F
InChIInChI=1S/C13H13F3N4O4/c1-23-11(21)9-10(13(14,15)16)19(12(22)24-2)20(18-17-9)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3
InChIKeyIDMQNIQFUVDRRK-UHFFFAOYSA-N
XLogP2.33
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate 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 dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate?
The IUPAC name of dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate (CID 175109548) is dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate?
The canonical SMILES for dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate is COC(=O)C1N=NN(c2ccccc2)N(C(=O)OC)C1C(F)(F)F.
What is the InChIKey of dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate?
The InChIKey is IDMQNIQFUVDRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O4/c1-23-11(21)9-10(13(14,15)16)19(12(22)24-2)20(18-17-9)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3.
What are the key properties of dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate?
dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate has a molecular weight of 346.27 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-phenyl-6-(trifluoromethyl)-5,6-dihydrotetrazine-1,5-dicarboxylate is sourced from PubChem (CID 175109548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).