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

C21H13F5N2O — CID 46888391

IUPAC2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESOC(c1ccc(F)cc1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C21H13F5N2O/c22-16-4-1-14(2-5-16)20(29,21(24,25)26)15-3-10-19-13(11-15)12-27-28(19)18-8-6-17(23)7-9-18/h1-12,29H
InChIKeyKMBFENZTPAWDBF-UHFFFAOYSA-N
MW404.34 g/mol
LogP5.10
Rot. Bonds3

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

2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (PubChem CID 46888391) has the molecular formula C21H13F5N2O and a molecular weight of 404.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
PubChem CID46888391
Molecular FormulaC21H13F5N2O
Molecular Weight404.34 g/mol
Exact Mass404.09
IUPAC Name2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESOC(c1ccc(F)cc1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C21H13F5N2O/c22-16-4-1-14(2-5-16)20(29,21(24,25)26)15-3-10-19-13(11-15)12-27-28(19)18-8-6-17(23)7-9-18/h1-12,29H
InChIKeyKMBFENZTPAWDBF-UHFFFAOYSA-N
XLogP5.10
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.10
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-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (CID 46888391) is 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is OC(c1ccc(F)cc1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The InChIKey is KMBFENZTPAWDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N2O/c22-16-4-1-14(2-5-16)20(29,21(24,25)26)15-3-10-19-13(11-15)12-27-28(19)18-8-6-17(23)7-9-18/h1-12,29H.
What are the key properties of 2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
2,2,2-trifluoro-1-(4-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol has a molecular weight of 404.34 g/mol, XLogP of 5.10, 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-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is sourced from PubChem (CID 46888391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).