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

C21H14ClF3N2O — CID 15980364

IUPAC1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
SMILESOC(c1ccc(Cl)cc1)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C21H14ClF3N2O/c22-17-9-6-15(7-10-17)20(28,21(23,24)25)16-8-11-19-14(12-16)13-26-27(19)18-4-2-1-3-5-18/h1-13,28H
InChIKeyHUEXGVFGCBAFQS-UHFFFAOYSA-N
MW402.80 g/mol
LogP5.48
Rot. Bonds3

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

1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol (PubChem CID 15980364) has the molecular formula C21H14ClF3N2O and a molecular weight of 402.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
PubChem CID15980364
Molecular FormulaC21H14ClF3N2O
Molecular Weight402.80 g/mol
Exact Mass402.07
IUPAC Name1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
SMILESOC(c1ccc(Cl)cc1)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C21H14ClF3N2O/c22-17-9-6-15(7-10-17)20(28,21(23,24)25)16-8-11-19-14(12-16)13-26-27(19)18-4-2-1-3-5-18/h1-13,28H
InChIKeyHUEXGVFGCBAFQS-UHFFFAOYSA-N
XLogP5.48
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.80
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
The IUPAC name of 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol (CID 15980364) is 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol is OC(c1ccc(Cl)cc1)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
The InChIKey is HUEXGVFGCBAFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O/c22-17-9-6-15(7-10-17)20(28,21(23,24)25)16-8-11-19-14(12-16)13-26-27(19)18-4-2-1-3-5-18/h1-13,28H.
What are the key properties of 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol has a molecular weight of 402.80 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol is sourced from PubChem (CID 15980364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).