methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)indazol-1-yl]acetate

C18H11F7N2O2 — CID 134611918

IUPACmethyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)indazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2cc(C(F)(F)F)ccc2F)c2c(C(F)(F)F)cccc21
InChIInChI=1S/C18H11F7N2O2/c1-29-14(28)8-27-13-4-2-3-11(18(23,24)25)15(13)16(26-27)10-7-9(17(20,21)22)5-6-12(10)19/h2-7H,8H2,1H3
InChIKeyXPMQLPQMRDTTDT-UHFFFAOYSA-N
MW420.28 g/mol
LogP5.05
Rot. Bonds3

About methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)indazol-1-yl]acetate

methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)indazol-1-yl]acetate (PubChem CID 134611918) 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]-4-(trifluoromethyl)indazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)indazol-1-yl]acetate
PubChem CID134611918
Molecular FormulaC18H11F7N2O2
Molecular Weight420.28 g/mol
Exact Mass420.07
IUPAC Namemethyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)indazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2cc(C(F)(F)F)ccc2F)c2c(C(F)(F)F)cccc21
InChIInChI=1S/C18H11F7N2O2/c1-29-14(28)8-27-13-4-2-3-11(18(23,24)25)15(13)16(26-27)10-7-9(17(20,21)22)5-6-12(10)19/h2-7H,8H2,1H3
InChIKeyXPMQLPQMRDTTDT-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)indazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)indazol-1-yl]acetate (CID 134611918) is methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)indazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)indazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)indazol-1-yl]acetate is COC(=O)Cn1nc(-c2cc(C(F)(F)F)ccc2F)c2c(C(F)(F)F)cccc21.
What is the InChIKey of methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)indazol-1-yl]acetate?
The InChIKey is XPMQLPQMRDTTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F7N2O2/c1-29-14(28)8-27-13-4-2-3-11(18(23,24)25)15(13)16(26-27)10-7-9(17(20,21)22)5-6-12(10)19/h2-7H,8H2,1H3.
What are the key properties of methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)indazol-1-yl]acetate?
methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(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]-4-(trifluoromethyl)indazol-1-yl]acetate is sourced from PubChem (CID 134611918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).