2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate

C17H11F3N2O3 — CID 53357864

IUPAC2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C17H11F3N2O3/c18-17(19,20)10-25-16(24)14-12-8-4-5-9-13(12)22(21-14)15(23)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyVRSNFZZDYDJHIZ-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.44
Rot. Bonds3

About 2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate

2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate (PubChem CID 53357864) has the molecular formula C17H11F3N2O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate
PubChem CID53357864
Molecular FormulaC17H11F3N2O3
Molecular Weight348.28 g/mol
Exact Mass348.07
IUPAC Name2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C17H11F3N2O3/c18-17(19,20)10-25-16(24)14-12-8-4-5-9-13(12)22(21-14)15(23)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyVRSNFZZDYDJHIZ-UHFFFAOYSA-N
XLogP3.44
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate (CID 53357864) is 2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate is O=C(OCC(F)(F)F)c1nn(C(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate?
The InChIKey is VRSNFZZDYDJHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3/c18-17(19,20)10-25-16(24)14-12-8-4-5-9-13(12)22(21-14)15(23)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate?
2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate has a molecular weight of 348.28 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate is sourced from PubChem (CID 53357864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).