methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate

C16H10F4N2O2 — CID 126689589

IUPACmethyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate
SMILESCOC(=O)c1cc2c(cnn2-c2ccccc2C(F)(F)F)cc1F
InChIInChI=1S/C16H10F4N2O2/c1-24-15(23)10-7-14-9(6-12(10)17)8-21-22(14)13-5-3-2-4-11(13)16(18,19)20/h2-8H,1H3
InChIKeyMSPTYHCBBSFTFH-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.97
Rot. Bonds2

About methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate

methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate (PubChem CID 126689589) has the molecular formula C16H10F4N2O2 and a molecular weight of 338.26 g/mol. Its IUPAC name is methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate
PubChem CID126689589
Molecular FormulaC16H10F4N2O2
Molecular Weight338.26 g/mol
Exact Mass338.07
IUPAC Namemethyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate
SMILESCOC(=O)c1cc2c(cnn2-c2ccccc2C(F)(F)F)cc1F
InChIInChI=1S/C16H10F4N2O2/c1-24-15(23)10-7-14-9(6-12(10)17)8-21-22(14)13-5-3-2-4-11(13)16(18,19)20/h2-8H,1H3
InChIKeyMSPTYHCBBSFTFH-UHFFFAOYSA-N
XLogP3.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate?
The IUPAC name of methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate (CID 126689589) is methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate.
What is the SMILES notation for methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate?
The canonical SMILES for methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate is COC(=O)c1cc2c(cnn2-c2ccccc2C(F)(F)F)cc1F.
What is the InChIKey of methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate?
The InChIKey is MSPTYHCBBSFTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O2/c1-24-15(23)10-7-14-9(6-12(10)17)8-21-22(14)13-5-3-2-4-11(13)16(18,19)20/h2-8H,1H3.
What are the key properties of methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate?
methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate has a molecular weight of 338.26 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-1-[2-(trifluoromethyl)phenyl]indazole-6-carboxylate is sourced from PubChem (CID 126689589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).