2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate

C20H18F2N4O4 — CID 178022274

IUPAC2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate
SMILESO=C(OCCF)c1ccc(C2=NNC(c3ccc(C(=O)OCCF)cc3)=NN2)cc1
InChIInChI=1S/C20H18F2N4O4/c21-9-11-29-19(27)15-5-1-13(2-6-15)17-23-25-18(26-24-17)14-3-7-16(8-4-14)20(28)30-12-10-22/h1-8H,9-12H2,(H,23,24)(H,25,26)
InChIKeyYWGXIJSAJPRKRT-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.16
Rot. Bonds8

About 2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate

2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate (PubChem CID 178022274) has the molecular formula C20H18F2N4O4 and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate.

Molecular Properties

Compound Name2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate
PubChem CID178022274
Molecular FormulaC20H18F2N4O4
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate
SMILESO=C(OCCF)c1ccc(C2=NNC(c3ccc(C(=O)OCCF)cc3)=NN2)cc1
InChIInChI=1S/C20H18F2N4O4/c21-9-11-29-19(27)15-5-1-13(2-6-15)17-23-25-18(26-24-17)14-3-7-16(8-4-14)20(28)30-12-10-22/h1-8H,9-12H2,(H,23,24)(H,25,26)
InChIKeyYWGXIJSAJPRKRT-UHFFFAOYSA-N
XLogP2.16
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate 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-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate?
The IUPAC name of 2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate (CID 178022274) is 2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate.
What is the SMILES notation for 2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate?
The canonical SMILES for 2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate is O=C(OCCF)c1ccc(C2=NNC(c3ccc(C(=O)OCCF)cc3)=NN2)cc1.
What is the InChIKey of 2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate?
The InChIKey is YWGXIJSAJPRKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4/c21-9-11-29-19(27)15-5-1-13(2-6-15)17-23-25-18(26-24-17)14-3-7-16(8-4-14)20(28)30-12-10-22/h1-8H,9-12H2,(H,23,24)(H,25,26).
What are the key properties of 2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate?
2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate has a molecular weight of 416.38 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 4-[6-[4-(2-fluoroethoxycarbonyl)phenyl]-1,4-dihydro-1,2,4,5-tetrazin-3-yl]benzoate is sourced from PubChem (CID 178022274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).