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

C21H12ClF5N2O — CID 46888441

IUPAC1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESOC(c1ccc(F)c(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C21H12ClF5N2O/c22-17-10-14(1-7-18(17)24)20(30,21(25,26)27)13-2-8-19-12(9-13)11-28-29(19)16-5-3-15(23)4-6-16/h1-11,30H
InChIKeyDAXGWLCLIPNRDH-UHFFFAOYSA-N
MW438.78 g/mol
LogP5.76
Rot. Bonds3

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

1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (PubChem CID 46888441) has the molecular formula C21H12ClF5N2O and a molecular weight of 438.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
PubChem CID46888441
Molecular FormulaC21H12ClF5N2O
Molecular Weight438.78 g/mol
Exact Mass438.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESOC(c1ccc(F)c(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C21H12ClF5N2O/c22-17-10-14(1-7-18(17)24)20(30,21(25,26)27)13-2-8-19-12(9-13)11-28-29(19)16-5-3-15(23)4-6-16/h1-11,30H
InChIKeyDAXGWLCLIPNRDH-UHFFFAOYSA-N
XLogP5.76
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (CID 46888441) is 1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is OC(c1ccc(F)c(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The InChIKey is DAXGWLCLIPNRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF5N2O/c22-17-10-14(1-7-18(17)24)20(30,21(25,26)27)13-2-8-19-12(9-13)11-28-29(19)16-5-3-15(23)4-6-16/h1-11,30H.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol has a molecular weight of 438.78 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is sourced from PubChem (CID 46888441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).