methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate

C10H9F2N3O3 — CID 170962366

IUPACmethyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]nnc2cc1OCC(F)F
InChIInChI=1S/C10H9F2N3O3/c1-17-10(16)5-2-6-7(14-15-13-6)3-8(5)18-4-9(11)12/h2-3,9H,4H2,1H3,(H,13,14,15)
InChIKeyRJUJIKCNYBSIKA-UHFFFAOYSA-N
MW257.20 g/mol
LogP1.39
Rot. Bonds4

About methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate

methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate (PubChem CID 170962366) has the molecular formula C10H9F2N3O3 and a molecular weight of 257.20 g/mol. Its IUPAC name is methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate
PubChem CID170962366
Molecular FormulaC10H9F2N3O3
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Namemethyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]nnc2cc1OCC(F)F
InChIInChI=1S/C10H9F2N3O3/c1-17-10(16)5-2-6-7(14-15-13-6)3-8(5)18-4-9(11)12/h2-3,9H,4H2,1H3,(H,13,14,15)
InChIKeyRJUJIKCNYBSIKA-UHFFFAOYSA-N
XLogP1.39
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate?
The IUPAC name of methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate (CID 170962366) is methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate?
The canonical SMILES for methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate is COC(=O)c1cc2[nH]nnc2cc1OCC(F)F.
What is the InChIKey of methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate?
The InChIKey is RJUJIKCNYBSIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O3/c1-17-10(16)5-2-6-7(14-15-13-6)3-8(5)18-4-9(11)12/h2-3,9H,4H2,1H3,(H,13,14,15).
What are the key properties of methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate?
methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate has a molecular weight of 257.20 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate is sourced from PubChem (CID 170962366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).