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

C22H16F4N2O — CID 46888416

IUPAC2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol
SMILESCc1cccc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1
InChIInChI=1S/C22H16F4N2O/c1-14-3-2-4-16(11-14)21(29,22(24,25)26)17-5-10-20-15(12-17)13-27-28(20)19-8-6-18(23)7-9-19/h2-13,29H,1H3
InChIKeyOAMPPCVFRKPEBQ-UHFFFAOYSA-N
MW400.38 g/mol
LogP5.27
Rot. Bonds3

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

2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol (PubChem CID 46888416) has the molecular formula C22H16F4N2O and a molecular weight of 400.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol
PubChem CID46888416
Molecular FormulaC22H16F4N2O
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol
SMILESCc1cccc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1
InChIInChI=1S/C22H16F4N2O/c1-14-3-2-4-16(11-14)21(29,22(24,25)26)17-5-10-20-15(12-17)13-27-28(20)19-8-6-18(23)7-9-19/h2-13,29H,1H3
InChIKeyOAMPPCVFRKPEBQ-UHFFFAOYSA-N
XLogP5.27
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.38
LogP ≤ 55.27
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-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol (CID 46888416) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol is Cc1cccc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol?
The InChIKey is OAMPPCVFRKPEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O/c1-14-3-2-4-16(11-14)21(29,22(24,25)26)17-5-10-20-15(12-17)13-27-28(20)19-8-6-18(23)7-9-19/h2-13,29H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol?
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol has a molecular weight of 400.38 g/mol, XLogP of 5.27, 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-[1-(4-fluorophenyl)indazol-5-yl]-1-(3-methylphenyl)ethanol is sourced from PubChem (CID 46888416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).