5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid

C10H6BrF3N2O2 — CID 67230679

IUPAC5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(F)(F)F)c2ccc(Br)cc12
InChIInChI=1S/C10H6BrF3N2O2/c11-5-1-2-7-6(3-5)8(9(17)18)15-16(7)4-10(12,13)14/h1-3H,4H2,(H,17,18)
InChIKeyJXPHVWHRBDSTTR-UHFFFAOYSA-N
MW323.07 g/mol
LogP3.06
Rot. Bonds2

About 5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid

5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid (PubChem CID 67230679) has the molecular formula C10H6BrF3N2O2 and a molecular weight of 323.07 g/mol. Its IUPAC name is 5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid
PubChem CID67230679
Molecular FormulaC10H6BrF3N2O2
Molecular Weight323.07 g/mol
Exact Mass321.96
IUPAC Name5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(F)(F)F)c2ccc(Br)cc12
InChIInChI=1S/C10H6BrF3N2O2/c11-5-1-2-7-6(3-5)8(9(17)18)15-16(7)4-10(12,13)14/h1-3H,4H2,(H,17,18)
InChIKeyJXPHVWHRBDSTTR-UHFFFAOYSA-N
XLogP3.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.07
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-methylindazole-3-carboxylic acid
CID 67230358
5-bromo-1-phenylindazole-3-carboxylic acid
CID 139220428
6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
CID 172674755
methyl 5-bromo-1-ethylindazole-3-carboxylate
CID 170559421
5-bromo-1-(4-methyl-2-pyridinyl)indazole-3-carboxylic acid
CID 123645258
1-(3,3,3-trifluoropropyl)indazole-3-carboxylic acid
CID 64566513
6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid
CID 130230231
3-fluoro-1-(2,2,2-trifluoroethyl)indazole
CID 157032549
1-(5-bromo-1-methylindazol-3-yl)ethanone
CID 82623224
1-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethoxy)indazole-3-carboxylic acid
CID 66888757
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide
CID 11510364
1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid
CID 63106484

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid (CID 67230679) is 5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid is O=C(O)c1nn(CC(F)(F)F)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid?
The InChIKey is JXPHVWHRBDSTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3N2O2/c11-5-1-2-7-6(3-5)8(9(17)18)15-16(7)4-10(12,13)14/h1-3H,4H2,(H,17,18).
What are the key properties of 5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid?
5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid has a molecular weight of 323.07 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,2,2-trifluoroethyl)indazole-3-carboxylic acid is sourced from PubChem (CID 67230679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).