dimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate

C9H7F6N3O4 — CID 550012

IUPACdimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C(F)(F)C(F)C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C9H7F6N3O4/c1-21-5(19)3-4(6(20)22-2)18(17-16-3)9(14,15)7(10)8(11,12)13/h7H,1-2H3
InChIKeyGODZJEKTRBJGPW-UHFFFAOYSA-N
MW335.16 g/mol
LogP1.30
Rot. Bonds4

About dimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate

dimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate (PubChem CID 550012) has the molecular formula C9H7F6N3O4 and a molecular weight of 335.16 g/mol. Its IUPAC name is dimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate
PubChem CID550012
Molecular FormulaC9H7F6N3O4
Molecular Weight335.16 g/mol
Exact Mass335.03
IUPAC Namedimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C(F)(F)C(F)C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C9H7F6N3O4/c1-21-5(19)3-4(6(20)22-2)18(17-16-3)9(14,15)7(10)8(11,12)13/h7H,1-2H3
InChIKeyGODZJEKTRBJGPW-UHFFFAOYSA-N
XLogP1.30
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate (CID 550012) is dimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(C(F)(F)C(F)C(F)(F)F)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate?
The InChIKey is GODZJEKTRBJGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6N3O4/c1-21-5(19)3-4(6(20)22-2)18(17-16-3)9(14,15)7(10)8(11,12)13/h7H,1-2H3.
What are the key properties of dimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate?
dimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate has a molecular weight of 335.16 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 550012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).