6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole

C14H10BrF2N3O — CID 122602488

IUPAC6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole
SMILESFC(F)Oc1ccccc1Cn1nnc2ccc(Br)cc21
InChIInChI=1S/C14H10BrF2N3O/c15-10-5-6-11-12(7-10)20(19-18-11)8-9-3-1-2-4-13(9)21-14(16)17/h1-7,14H,8H2
InChIKeyPUYQWFCREMZWKQ-UHFFFAOYSA-N
MW354.15 g/mol
LogP3.84
Rot. Bonds4

About 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole

6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole (PubChem CID 122602488) has the molecular formula C14H10BrF2N3O and a molecular weight of 354.15 g/mol. Its IUPAC name is 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole.

Molecular Properties

Compound Name6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole
PubChem CID122602488
Molecular FormulaC14H10BrF2N3O
Molecular Weight354.15 g/mol
Exact Mass353.00
IUPAC Name6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole
SMILESFC(F)Oc1ccccc1Cn1nnc2ccc(Br)cc21
InChIInChI=1S/C14H10BrF2N3O/c15-10-5-6-11-12(7-10)20(19-18-11)8-9-3-1-2-4-13(9)21-14(16)17/h1-7,14H,8H2
InChIKeyPUYQWFCREMZWKQ-UHFFFAOYSA-N
XLogP3.84
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole?
The IUPAC name of 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole (CID 122602488) is 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole.
What is the SMILES notation for 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole?
The canonical SMILES for 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole is FC(F)Oc1ccccc1Cn1nnc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole?
The InChIKey is PUYQWFCREMZWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2N3O/c15-10-5-6-11-12(7-10)20(19-18-11)8-9-3-1-2-4-13(9)21-14(16)17/h1-7,14H,8H2.
What are the key properties of 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole?
6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole has a molecular weight of 354.15 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]benzotriazole is sourced from PubChem (CID 122602488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).