ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate

C12H15F3N2O2 — CID 17060238

IUPACethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H15F3N2O2/c1-2-19-10(18)7-17-9-6-4-3-5-8(9)11(16-17)12(13,14)15/h2-7H2,1H3
InChIKeyKTGNKYDFSIWBJJ-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.34
Rot. Bonds3

About ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 17060238) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID17060238
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Nameethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H15F3N2O2/c1-2-19-10(18)7-17-9-6-4-3-5-8(9)11(16-17)12(13,14)15/h2-7H2,1H3
InChIKeyKTGNKYDFSIWBJJ-UHFFFAOYSA-N
XLogP2.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 17060238) is ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is KTGNKYDFSIWBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-2-19-10(18)7-17-9-6-4-3-5-8(9)11(16-17)12(13,14)15/h2-7H2,1H3.
What are the key properties of ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 276.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 17060238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).