1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid

C17H12F4N2O2 — CID 66888063

IUPAC1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid
SMILESCc1ccc(Cn2nc(C(=O)O)c3ccc(C(F)(F)F)cc32)c(F)c1
InChIInChI=1S/C17H12F4N2O2/c1-9-2-3-10(13(18)6-9)8-23-14-7-11(17(19,20)21)4-5-12(14)15(22-23)16(24)25/h2-7H,8H2,1H3,(H,24,25)
InChIKeyNPBJUERQICWUBU-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.25
Rot. Bonds3

About 1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid

1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid (PubChem CID 66888063) has the molecular formula C17H12F4N2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid
PubChem CID66888063
Molecular FormulaC17H12F4N2O2
Molecular Weight352.29 g/mol
Exact Mass352.08
IUPAC Name1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid
SMILESCc1ccc(Cn2nc(C(=O)O)c3ccc(C(F)(F)F)cc32)c(F)c1
InChIInChI=1S/C17H12F4N2O2/c1-9-2-3-10(13(18)6-9)8-23-14-7-11(17(19,20)21)4-5-12(14)15(22-23)16(24)25/h2-7H,8H2,1H3,(H,24,25)
InChIKeyNPBJUERQICWUBU-UHFFFAOYSA-N
XLogP4.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid (CID 66888063) is 1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid is Cc1ccc(Cn2nc(C(=O)O)c3ccc(C(F)(F)F)cc32)c(F)c1.
What is the InChIKey of 1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid?
The InChIKey is NPBJUERQICWUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2/c1-9-2-3-10(13(18)6-9)8-23-14-7-11(17(19,20)21)4-5-12(14)15(22-23)16(24)25/h2-7H,8H2,1H3,(H,24,25).
What are the key properties of 1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid?
1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid has a molecular weight of 352.29 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid is sourced from PubChem (CID 66888063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).