1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole

C19H12BrF2N3O — CID 163233348

IUPAC1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole
SMILESFc1cc2nnn(-c3ccc(Br)cc3)c2c(F)c1OCc1ccccc1
InChIInChI=1S/C19H12BrF2N3O/c20-13-6-8-14(9-7-13)25-18-16(23-24-25)10-15(21)19(17(18)22)26-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyQPLBGIVKTOFZNV-UHFFFAOYSA-N
MW416.23 g/mol
LogP5.04
Rot. Bonds4

About 1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole

1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole (PubChem CID 163233348) has the molecular formula C19H12BrF2N3O and a molecular weight of 416.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole
PubChem CID163233348
Molecular FormulaC19H12BrF2N3O
Molecular Weight416.23 g/mol
Exact Mass415.01
IUPAC Name1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole
SMILESFc1cc2nnn(-c3ccc(Br)cc3)c2c(F)c1OCc1ccccc1
InChIInChI=1S/C19H12BrF2N3O/c20-13-6-8-14(9-7-13)25-18-16(23-24-25)10-15(21)19(17(18)22)26-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyQPLBGIVKTOFZNV-UHFFFAOYSA-N
XLogP5.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.23
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole?
The IUPAC name of 1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole (CID 163233348) is 1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole.
What is the SMILES notation for 1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole?
The canonical SMILES for 1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole is Fc1cc2nnn(-c3ccc(Br)cc3)c2c(F)c1OCc1ccccc1.
What is the InChIKey of 1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole?
The InChIKey is QPLBGIVKTOFZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF2N3O/c20-13-6-8-14(9-7-13)25-18-16(23-24-25)10-15(21)19(17(18)22)26-11-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole?
1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole has a molecular weight of 416.23 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5,7-difluoro-6-phenylmethoxybenzotriazole is sourced from PubChem (CID 163233348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).