2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

C22H15F5N2O — CID 46888487

IUPAC2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESCc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F
InChIInChI=1S/C22H15F5N2O/c1-13-10-15(2-8-19(13)24)21(30,22(25,26)27)16-3-9-20-14(11-16)12-28-29(20)18-6-4-17(23)5-7-18/h2-12,30H,1H3
InChIKeyFQPJRGDRIOAJCS-UHFFFAOYSA-N
MW418.37 g/mol
LogP5.41
Rot. Bonds3

About 2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (PubChem CID 46888487) has the molecular formula C22H15F5N2O and a molecular weight of 418.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
PubChem CID46888487
Molecular FormulaC22H15F5N2O
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESCc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F
InChIInChI=1S/C22H15F5N2O/c1-13-10-15(2-8-19(13)24)21(30,22(25,26)27)16-3-9-20-14(11-16)12-28-29(20)18-6-4-17(23)5-7-18/h2-12,30H,1H3
InChIKeyFQPJRGDRIOAJCS-UHFFFAOYSA-N
XLogP5.41
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.37
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (CID 46888487) is 2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F.
What is the InChIKey of 2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The InChIKey is FQPJRGDRIOAJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N2O/c1-13-10-15(2-8-19(13)24)21(30,22(25,26)27)16-3-9-20-14(11-16)12-28-29(20)18-6-4-17(23)5-7-18/h2-12,30H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol has a molecular weight of 418.37 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is sourced from PubChem (CID 46888487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).