5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole

C13H12BrF3N2O — CID 129411061

IUPAC5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole
SMILESFC(F)(F)c1nn([C@H]2CCCCO2)c2ccc(Br)cc12
InChIInChI=1S/C13H12BrF3N2O/c14-8-4-5-10-9(7-8)12(13(15,16)17)18-19(10)11-3-1-2-6-20-11/h4-5,7,11H,1-3,6H2/t11-/m1/s1
InChIKeyPOFZBJQIOBPMEZ-LLVKDONJSA-N
MW349.15 g/mol
LogP4.52
Rot. Bonds1

About 5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole

5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole (PubChem CID 129411061) has the molecular formula C13H12BrF3N2O and a molecular weight of 349.15 g/mol. Its IUPAC name is 5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole.

Molecular Properties

Compound Name5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole
PubChem CID129411061
Molecular FormulaC13H12BrF3N2O
Molecular Weight349.15 g/mol
Exact Mass348.01
IUPAC Name5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole
SMILESFC(F)(F)c1nn([C@H]2CCCCO2)c2ccc(Br)cc12
InChIInChI=1S/C13H12BrF3N2O/c14-8-4-5-10-9(7-8)12(13(15,16)17)18-19(10)11-3-1-2-6-20-11/h4-5,7,11H,1-3,6H2/t11-/m1/s1
InChIKeyPOFZBJQIOBPMEZ-LLVKDONJSA-N
XLogP4.52
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-(cyclopropylmethyl)-1-(oxan-2-yl)indazole
CID 166722465
5-bromo-1-(oxan-2-yl)-3-[(E)-2-phenylethenyl]indazole
CID 156792609
6-bromo-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 86676267
5-bromo-3-fluoro-1-(oxan-2-yl)indazole;cis-(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine;3-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 160781012
2-[5-bromo-1-(oxan-2-yl)indazol-3-yl]indole-1-carboxylic acid
CID 155316580
5-bromo-3-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)indazole
CID 166551429
5-bromo-3-fluoro-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-3-fluoro-1-(oxan-2-yl)indazole;2-cyclobutylethynyl(trimethyl)silane
CID 157326177
5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 86679741
3,5-dimethyl-1-(oxan-2-yl)indazole
CID 144555145
3-bromo-1-(oxolan-2-yl)indazole
CID 175417503
[3-bromo-1-(oxan-2-yl)indazol-5-yl]oxy-tert-butyl-dimethylsilane
CID 169448982
3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
CID 124673269

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole?
The IUPAC name of 5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole (CID 129411061) is 5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole.
What is the SMILES notation for 5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole?
The canonical SMILES for 5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole is FC(F)(F)c1nn([C@H]2CCCCO2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole?
The InChIKey is POFZBJQIOBPMEZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12BrF3N2O/c14-8-4-5-10-9(7-8)12(13(15,16)17)18-19(10)11-3-1-2-6-20-11/h4-5,7,11H,1-3,6H2/t11-/m1/s1.
What are the key properties of 5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole?
5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole has a molecular weight of 349.15 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole is sourced from PubChem (CID 129411061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).