methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate

C18H11F7N2O2 — CID 134611917

IUPACmethyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2cc(C(F)(F)F)ccc2F)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H11F7N2O2/c1-29-15(28)8-27-14-5-3-10(18(23,24)25)7-12(14)16(26-27)11-6-9(17(20,21)22)2-4-13(11)19/h2-7H,8H2,1H3
InChIKeyPXLWXZQIMOITKI-UHFFFAOYSA-N
MW420.28 g/mol
LogP5.05
Rot. Bonds3

About methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate

methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate (PubChem CID 134611917) has the molecular formula C18H11F7N2O2 and a molecular weight of 420.28 g/mol. Its IUPAC name is methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate
PubChem CID134611917
Molecular FormulaC18H11F7N2O2
Molecular Weight420.28 g/mol
Exact Mass420.07
IUPAC Namemethyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2cc(C(F)(F)F)ccc2F)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H11F7N2O2/c1-29-15(28)8-27-14-5-3-10(18(23,24)25)7-12(14)16(26-27)11-6-9(17(20,21)22)2-4-13(11)19/h2-7H,8H2,1H3
InChIKeyPXLWXZQIMOITKI-UHFFFAOYSA-N
XLogP5.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.28
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate (CID 134611917) is methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate is COC(=O)Cn1nc(-c2cc(C(F)(F)F)ccc2F)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate?
The InChIKey is PXLWXZQIMOITKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F7N2O2/c1-29-15(28)8-27-14-5-3-10(18(23,24)25)7-12(14)16(26-27)11-6-9(17(20,21)22)2-4-13(11)19/h2-7H,8H2,1H3.
What are the key properties of methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate?
methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate has a molecular weight of 420.28 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate is sourced from PubChem (CID 134611917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).