tert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate

C13H12BrF3N2O2 — CID 72942514

IUPACtert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(F)(F)F)c2cc(Br)ccc21
InChIInChI=1S/C13H12BrF3N2O2/c1-12(2,3)21-11(20)19-9-5-4-7(14)6-8(9)10(18-19)13(15,16)17/h4-6H,1-3H3
InChIKeyAKGPQEYHTMUPHV-UHFFFAOYSA-N
MW365.15 g/mol
LogP4.60
Rot. Bonds

About tert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate

tert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate (PubChem CID 72942514) has the molecular formula C13H12BrF3N2O2 and a molecular weight of 365.15 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate
PubChem CID72942514
Molecular FormulaC13H12BrF3N2O2
Molecular Weight365.15 g/mol
Exact Mass364.00
IUPAC Nametert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(F)(F)F)c2cc(Br)ccc21
InChIInChI=1S/C13H12BrF3N2O2/c1-12(2,3)21-11(20)19-9-5-4-7(14)6-8(9)10(18-19)13(15,16)17/h4-6H,1-3H3
InChIKeyAKGPQEYHTMUPHV-UHFFFAOYSA-N
XLogP4.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-1H-indazole, N1-BOC protected
CID 22832025
6-Bromo-1H-indazole, N1-BOC protected
CID 37819135
3-(Bromomethyl)-1H-indazole, N1-BOC protected
CID 10804951
tert-butyl 3-iodo-1H-indazole-1-carboxylate
CID 11473390
5-bromo-2,3-dimethyl-2H-indazole
CID 11499567
tert-butyl 5-iodo-3-methyl-1H-indazole-1-carboxylate
CID 77174576
5-bromo-3-(1,1-difluoroethyl)-1-methyl-1H-indazole
CID 84714023
1-(5-Bromo-1H-indazol-1-yl)ethanone
CID 15278610
tert-Butyl 5-bromo-3-iodo-1H-indazole-1-carboxylate
CID 53439660
Tert-butyl 3-(bromomethyl)-6-fluoro-1H-indazole-1-carboxylate
CID 10568325
1H-Indazole-1-carboxylic acid, 4-fluoro-3-iodo-, 1,1-dimethylethyl ester
CID 20785170
1-Acetyl-3-bromomethyl-6-fluoro-1H-indazole
CID 22876661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate (CID 72942514) is tert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(C(F)(F)F)c2cc(Br)ccc21.
What is the InChIKey of tert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate?
The InChIKey is AKGPQEYHTMUPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O2/c1-12(2,3)21-11(20)19-9-5-4-7(14)6-8(9)10(18-19)13(15,16)17/h4-6H,1-3H3.
What are the key properties of tert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate?
tert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate has a molecular weight of 365.15 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-(trifluoromethyl)indazole-1-carboxylate is sourced from PubChem (CID 72942514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).