1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid

C13H13F3N2O3 — CID 63106484

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(CCCOCC(F)(F)F)c2ccccc12
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)8-21-7-3-6-18-10-5-2-1-4-9(10)11(17-18)12(19)20/h1-2,4-5H,3,6-8H2,(H,19,20)
InChIKeyAAUJJDJTOCQSED-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.70
Rot. Bonds6

About 1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid

1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid (PubChem CID 63106484) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid
PubChem CID63106484
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(CCCOCC(F)(F)F)c2ccccc12
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)8-21-7-3-6-18-10-5-2-1-4-9(10)11(17-18)12(19)20/h1-2,4-5H,3,6-8H2,(H,19,20)
InChIKeyAAUJJDJTOCQSED-UHFFFAOYSA-N
XLogP2.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid (CID 63106484) is 1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid is O=C(O)c1nn(CCCOCC(F)(F)F)c2ccccc12.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid?
The InChIKey is AAUJJDJTOCQSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-13(15,16)8-21-7-3-6-18-10-5-2-1-4-9(10)11(17-18)12(19)20/h1-2,4-5H,3,6-8H2,(H,19,20).
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid?
1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid is sourced from PubChem (CID 63106484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).