1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol

C21H13F5N2O — CID 15980001

IUPAC1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
SMILESOC(c1ccc(F)c(F)c1)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C21H13F5N2O/c22-17-8-6-15(11-18(17)23)20(29,21(24,25)26)14-7-9-19-13(10-14)12-27-28(19)16-4-2-1-3-5-16/h1-12,29H
InChIKeyZEJVSMDTLLYESP-UHFFFAOYSA-N
MW404.34 g/mol
LogP5.10
Rot. Bonds3

About 1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol

1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol (PubChem CID 15980001) has the molecular formula C21H13F5N2O and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
PubChem CID15980001
Molecular FormulaC21H13F5N2O
Molecular Weight404.34 g/mol
Exact Mass404.09
IUPAC Name1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
SMILESOC(c1ccc(F)c(F)c1)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C21H13F5N2O/c22-17-8-6-15(11-18(17)23)20(29,21(24,25)26)14-7-9-19-13(10-14)12-27-28(19)16-4-2-1-3-5-16/h1-12,29H
InChIKeyZEJVSMDTLLYESP-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 1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
The IUPAC name of 1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol (CID 15980001) is 1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
The canonical SMILES for 1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol is OC(c1ccc(F)c(F)c1)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
The InChIKey is ZEJVSMDTLLYESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N2O/c22-17-8-6-15(11-18(17)23)20(29,21(24,25)26)14-7-9-19-13(10-14)12-27-28(19)16-4-2-1-3-5-16/h1-12,29H.
What are the key properties of 1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-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 1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol is sourced from PubChem (CID 15980001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).