methyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate

C11H8BrF3N2O2 — CID 156889989

IUPACmethyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2nn(CC(F)(F)F)cc12
InChIInChI=1S/C11H8BrF3N2O2/c1-19-10(18)7-2-6(12)3-9-8(7)4-17(16-9)5-11(13,14)15/h2-4H,5H2,1H3
InChIKeyYODCZPVPVZQJFM-UHFFFAOYSA-N
MW337.10 g/mol
LogP3.15
Rot. Bonds2

About methyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate

methyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate (PubChem CID 156889989) has the molecular formula C11H8BrF3N2O2 and a molecular weight of 337.10 g/mol. Its IUPAC name is methyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate
PubChem CID156889989
Molecular FormulaC11H8BrF3N2O2
Molecular Weight337.10 g/mol
Exact Mass335.97
IUPAC Namemethyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2nn(CC(F)(F)F)cc12
InChIInChI=1S/C11H8BrF3N2O2/c1-19-10(18)7-2-6(12)3-9-8(7)4-17(16-9)5-11(13,14)15/h2-4H,5H2,1H3
InChIKeyYODCZPVPVZQJFM-UHFFFAOYSA-N
XLogP3.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.10
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-methyl-1H-indazole-6-carboxylate
CID 22598983
methyl 6-bromo-1H-indazole-4-carboxylate
CID 24728062
6-fluoro-2-methyl-2H-indazole-4-carboxylic acid
CID 105447795
5-bromo-2-methyl-2H-indazole-4-carboxylicacid
CID 105510531
methyl 6-bromo-1-(prop-2-yn-1-yl)-1H-indole-4-carboxylate
CID 165992752
Methyl 6-bromo-1-cyclopentyl-1H-indazole-4-carboxylate
CID 67468180
6-bromo-1-cyclopentyl-1H-indazole-4-carboxylic acid
CID 67468448
Methyl 5-bromo-2-ethylindazole-3-carboxylate
CID 131543034
Methyl 2-ethyl-2H-indazole-6-carboxylate
CID 163230724
Methyl 5-bromo-1-ethylindazole-3-carboxylate
CID 170559421
6-bromo-1-(4-fluoro-phenyl)-1H-indazole-4-carboxylic acid methyl ester
CID 58138773
1-(4-fluoro-phenyl)-1H-indazole-4-carboxylic acid methyl ester
CID 58138891

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate?
The IUPAC name of methyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate (CID 156889989) is methyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate?
The canonical SMILES for methyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate is COC(=O)c1cc(Br)cc2nn(CC(F)(F)F)cc12.
What is the InChIKey of methyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate?
The InChIKey is YODCZPVPVZQJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O2/c1-19-10(18)7-2-6(12)3-9-8(7)4-17(16-9)5-11(13,14)15/h2-4H,5H2,1H3.
What are the key properties of methyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate?
methyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate has a molecular weight of 337.10 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-(2,2,2-trifluoroethyl)indazole-4-carboxylate is sourced from PubChem (CID 156889989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).