6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid

C9H7F2N3O3 — CID 170962449

IUPAC6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]nnc2cc1OCC(F)F
InChIInChI=1S/C9H7F2N3O3/c10-8(11)3-17-7-2-6-5(12-14-13-6)1-4(7)9(15)16/h1-2,8H,3H2,(H,15,16)(H,12,13,14)
InChIKeyKAUUSWIZAQHEMN-UHFFFAOYSA-N
MW243.17 g/mol
LogP1.30
Rot. Bonds4

About 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid

6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid (PubChem CID 170962449) has the molecular formula C9H7F2N3O3 and a molecular weight of 243.17 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid
PubChem CID170962449
Molecular FormulaC9H7F2N3O3
Molecular Weight243.17 g/mol
Exact Mass243.05
IUPAC Name6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid
SMILESO=C(O)c1cc2[nH]nnc2cc1OCC(F)F
InChIInChI=1S/C9H7F2N3O3/c10-8(11)3-17-7-2-6-5(12-14-13-6)1-4(7)9(15)16/h1-2,8H,3H2,(H,15,16)(H,12,13,14)
InChIKeyKAUUSWIZAQHEMN-UHFFFAOYSA-N
XLogP1.30
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 6-methoxy-1H-benzotriazole-5-carboxylate
CID 101015
6-Methoxy-1H-benzotriazole-5-carboxylic acid
CID 101018
Methyl 6-methoxy-1H-1,2,3-benzotriazole-5-carboxylate
CID 135562678
Alizapride Impurity 1
CID 135741234
Starbld0023192
CID 135671451
(4-carbamoyl-2H-benzotriazol-5-yl) 2,2,2-trifluoroacetate
CID 68915363
methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate
CID 170962366
6-(2,2-Difluoroethoxy)-2-methyl-1,3-dihydrobenzotriazole-5-carboxylic acid
CID 174194614
6-(2,2-difluoroethoxy)-2H-benzotriazole-5-carboxylic acid
CID 174207229
methyl 6-(2,2-difluoroethoxy)-2H-benzotriazole-5-carboxylate
CID 174208336
5-(2-ethoxy-2-oxoethoxy)-2H-benzotriazole-4-carboxylic acid
CID 20036122
5-methoxy-2H-benzotriazole-4-carboxylic acid
CID 20036151

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid?
The IUPAC name of 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid (CID 170962449) is 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid.
What is the SMILES notation for 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid?
The canonical SMILES for 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid is O=C(O)c1cc2[nH]nnc2cc1OCC(F)F.
What is the InChIKey of 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid?
The InChIKey is KAUUSWIZAQHEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O3/c10-8(11)3-17-7-2-6-5(12-14-13-6)1-4(7)9(15)16/h1-2,8H,3H2,(H,15,16)(H,12,13,14).
What are the key properties of 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid?
6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid has a molecular weight of 243.17 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid is sourced from PubChem (CID 170962449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).