2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide

C22H17Br2FN4O2 — CID 17220477

IUPAC2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide
SMILESCc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)COc1c(C)cc(Br)cc1Br
InChIInChI=1S/C22H17Br2FN4O2/c1-12-8-19-20(28-29(27-19)16-5-3-15(25)4-6-16)10-18(12)26-21(30)11-31-22-13(2)7-14(23)9-17(22)24/h3-10H,11H2,1-2H3,(H,26,30)
InChIKeyZQLBLVGQAMWPIF-UHFFFAOYSA-N
MW548.21 g/mol
LogP5.72
Rot. Bonds5

About 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide

2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide (PubChem CID 17220477) has the molecular formula C22H17Br2FN4O2 and a molecular weight of 548.21 g/mol. Its IUPAC name is 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide
PubChem CID17220477
Molecular FormulaC22H17Br2FN4O2
Molecular Weight548.21 g/mol
Exact Mass545.97
IUPAC Name2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide
SMILESCc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)COc1c(C)cc(Br)cc1Br
InChIInChI=1S/C22H17Br2FN4O2/c1-12-8-19-20(28-29(27-19)16-5-3-15(25)4-6-16)10-18(12)26-21(30)11-31-22-13(2)7-14(23)9-17(22)24/h3-10H,11H2,1-2H3,(H,26,30)
InChIKeyZQLBLVGQAMWPIF-UHFFFAOYSA-N
XLogP5.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.21
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3489380
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 17220518
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 23099238
N-(2-bromophenyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3249849
2-(4-bromophenoxy)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 3641417
N-(4-amino-2-methylphenyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 100828344
2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17111190
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2-phenoxyacetamide
CID 1004471
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-2-naphthalen-1-yloxyacetamide
CID 17111080
2-(4-chlorophenoxy)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 4517152
2-(2,4-dibromo-6-methylphenoxy)-N-(2-phenylmethoxyphenyl)acetamide
CID 17093492
N-(6-chloro-2-phenylbenzotriazol-5-yl)-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 17220325

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide?
The IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide (CID 17220477) is 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide.
What is the SMILES notation for 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide?
The canonical SMILES for 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide is Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)COc1c(C)cc(Br)cc1Br.
What is the InChIKey of 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide?
The InChIKey is ZQLBLVGQAMWPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2FN4O2/c1-12-8-19-20(28-29(27-19)16-5-3-15(25)4-6-16)10-18(12)26-21(30)11-31-22-13(2)7-14(23)9-17(22)24/h3-10H,11H2,1-2H3,(H,26,30).
What are the key properties of 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide?
2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide has a molecular weight of 548.21 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide is sourced from PubChem (CID 17220477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).