1-(2,2-difluoro-1-methoxyethyl)benzotriazole

C9H9F2N3O — CID 66810087

IUPAC1-(2,2-difluoro-1-methoxyethyl)benzotriazole
SMILESCOC(C(F)F)n1nnc2ccccc21
InChIInChI=1S/C9H9F2N3O/c1-15-9(8(10)11)14-7-5-3-2-4-6(7)12-13-14/h2-5,8-9H,1H3
InChIKeyRKXRFZQZVOPFOQ-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.84
Rot. Bonds3

About 1-(2,2-difluoro-1-methoxyethyl)benzotriazole

1-(2,2-difluoro-1-methoxyethyl)benzotriazole (PubChem CID 66810087) has the molecular formula C9H9F2N3O and a molecular weight of 213.19 g/mol. Its IUPAC name is 1-(2,2-difluoro-1-methoxyethyl)benzotriazole.

Molecular Properties

Compound Name1-(2,2-difluoro-1-methoxyethyl)benzotriazole
PubChem CID66810087
Molecular FormulaC9H9F2N3O
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name1-(2,2-difluoro-1-methoxyethyl)benzotriazole
SMILESCOC(C(F)F)n1nnc2ccccc21
InChIInChI=1S/C9H9F2N3O/c1-15-9(8(10)11)14-7-5-3-2-4-6(7)12-13-14/h2-5,8-9H,1H3
InChIKeyRKXRFZQZVOPFOQ-UHFFFAOYSA-N
XLogP1.84
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1-methoxyethyl)benzotriazole?
The IUPAC name of 1-(2,2-difluoro-1-methoxyethyl)benzotriazole (CID 66810087) is 1-(2,2-difluoro-1-methoxyethyl)benzotriazole.
What is the SMILES notation for 1-(2,2-difluoro-1-methoxyethyl)benzotriazole?
The canonical SMILES for 1-(2,2-difluoro-1-methoxyethyl)benzotriazole is COC(C(F)F)n1nnc2ccccc21.
What is the InChIKey of 1-(2,2-difluoro-1-methoxyethyl)benzotriazole?
The InChIKey is RKXRFZQZVOPFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O/c1-15-9(8(10)11)14-7-5-3-2-4-6(7)12-13-14/h2-5,8-9H,1H3.
What are the key properties of 1-(2,2-difluoro-1-methoxyethyl)benzotriazole?
1-(2,2-difluoro-1-methoxyethyl)benzotriazole has a molecular weight of 213.19 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1-methoxyethyl)benzotriazole is sourced from PubChem (CID 66810087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).