6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid

C10H11F2N3O3 — CID 174194614

IUPAC6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid
SMILESCN1Nc2cc(OCC(F)F)c(C(=O)O)cc2N1
InChIInChI=1S/C10H11F2N3O3/c1-15-13-6-2-5(10(16)17)8(3-7(6)14-15)18-4-9(11)12/h2-3,9,13-14H,4H2,1H3,(H,16,17)
InChIKeyLTDXKMIZEPXGRF-UHFFFAOYSA-N
MW259.21 g/mol
LogP1.63
Rot. Bonds4

About 6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid

6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid (PubChem CID 174194614) has the molecular formula C10H11F2N3O3 and a molecular weight of 259.21 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid
PubChem CID174194614
Molecular FormulaC10H11F2N3O3
Molecular Weight259.21 g/mol
Exact Mass259.08
IUPAC Name6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid
SMILESCN1Nc2cc(OCC(F)F)c(C(=O)O)cc2N1
InChIInChI=1S/C10H11F2N3O3/c1-15-13-6-2-5(10(16)17)8(3-7(6)14-15)18-4-9(11)12/h2-3,9,13-14H,4H2,1H3,(H,16,17)
InChIKeyLTDXKMIZEPXGRF-UHFFFAOYSA-N
XLogP1.63
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid?
The IUPAC name of 6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid (CID 174194614) is 6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid.
What is the SMILES notation for 6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid?
The canonical SMILES for 6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid is CN1Nc2cc(OCC(F)F)c(C(=O)O)cc2N1.
What is the InChIKey of 6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid?
The InChIKey is LTDXKMIZEPXGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3O3/c1-15-13-6-2-5(10(16)17)8(3-7(6)14-15)18-4-9(11)12/h2-3,9,13-14H,4H2,1H3,(H,16,17).
What are the key properties of 6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid?
6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid has a molecular weight of 259.21 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid is sourced from PubChem (CID 174194614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).