dimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate

C10H9F4N3O6 — CID 548138

IUPACdimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C(F)(F)C(F)(F)C(=O)OC)c1C(=O)OC
InChIInChI=1S/C10H9F4N3O6/c1-21-6(18)4-5(7(19)22-2)17(16-15-4)10(13,14)9(11,12)8(20)23-3/h1-3H3
InChIKeyDVBCMXGMMOQAKV-UHFFFAOYSA-N
MW343.19 g/mol
LogP0.21
Rot. Bonds5

About dimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate

dimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate (PubChem CID 548138) has the molecular formula C10H9F4N3O6 and a molecular weight of 343.19 g/mol. Its IUPAC name is dimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate
PubChem CID548138
Molecular FormulaC10H9F4N3O6
Molecular Weight343.19 g/mol
Exact Mass343.04
IUPAC Namedimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C(F)(F)C(F)(F)C(=O)OC)c1C(=O)OC
InChIInChI=1S/C10H9F4N3O6/c1-21-6(18)4-5(7(19)22-2)17(16-15-4)10(13,14)9(11,12)8(20)23-3/h1-3H3
InChIKeyDVBCMXGMMOQAKV-UHFFFAOYSA-N
XLogP0.21
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate (CID 548138) is dimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(C(F)(F)C(F)(F)C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate?
The InChIKey is DVBCMXGMMOQAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3O6/c1-21-6(18)4-5(7(19)22-2)17(16-15-4)10(13,14)9(11,12)8(20)23-3/h1-3H3.
What are the key properties of dimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate?
dimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate has a molecular weight of 343.19 g/mol, XLogP of 0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 548138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).