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

C21H13ClF4N2O — CID 46888439

IUPAC1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESOC(c1cccc(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C21H13ClF4N2O/c22-16-3-1-2-14(11-16)20(29,21(24,25)26)15-4-9-19-13(10-15)12-27-28(19)18-7-5-17(23)6-8-18/h1-12,29H
InChIKeyWZPSKTKKWMYXCL-UHFFFAOYSA-N
MW420.79 g/mol
LogP5.62
Rot. Bonds3

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

1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (PubChem CID 46888439) has the molecular formula C21H13ClF4N2O and a molecular weight of 420.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
PubChem CID46888439
Molecular FormulaC21H13ClF4N2O
Molecular Weight420.79 g/mol
Exact Mass420.07
IUPAC Name1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESOC(c1cccc(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C21H13ClF4N2O/c22-16-3-1-2-14(11-16)20(29,21(24,25)26)15-4-9-19-13(10-15)12-27-28(19)18-7-5-17(23)6-8-18/h1-12,29H
InChIKeyWZPSKTKKWMYXCL-UHFFFAOYSA-N
XLogP5.62
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.79
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The IUPAC name of 1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (CID 46888439) is 1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.
What is the SMILES notation for 1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The canonical SMILES for 1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is OC(c1cccc(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.
What is the InChIKey of 1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The InChIKey is WZPSKTKKWMYXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N2O/c22-16-3-1-2-14(11-16)20(29,21(24,25)26)15-4-9-19-13(10-15)12-27-28(19)18-7-5-17(23)6-8-18/h1-12,29H.
What are the key properties of 1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol has a molecular weight of 420.79 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is sourced from PubChem (CID 46888439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).