1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol

C27H27F3N2O — CID 15980368

IUPAC1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
SMILESCc1cc(C(C)(C)C)cc(C)c1C(O)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C27H27F3N2O/c1-17-13-21(25(3,4)5)14-18(2)24(17)26(33,27(28,29)30)20-11-12-23-19(15-20)16-31-32(23)22-9-7-6-8-10-22/h6-16,33H,1-5H3
InChIKeyJGCSUSWWXBAVBP-UHFFFAOYSA-N
MW452.52 g/mol
LogP6.74
Rot. Bonds3

About 1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol

1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol (PubChem CID 15980368) has the molecular formula C27H27F3N2O and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol.

Molecular Properties

Compound Name1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
PubChem CID15980368
Molecular FormulaC27H27F3N2O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
SMILESCc1cc(C(C)(C)C)cc(C)c1C(O)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C27H27F3N2O/c1-17-13-21(25(3,4)5)14-18(2)24(17)26(33,27(28,29)30)20-11-12-23-19(15-20)16-31-32(23)22-9-7-6-8-10-22/h6-16,33H,1-5H3
InChIKeyJGCSUSWWXBAVBP-UHFFFAOYSA-N
XLogP6.74
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
The IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol (CID 15980368) is 1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol.
What is the SMILES notation for 1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
The canonical SMILES for 1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol is Cc1cc(C(C)(C)C)cc(C)c1C(O)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
The InChIKey is JGCSUSWWXBAVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O/c1-17-13-21(25(3,4)5)14-18(2)24(17)26(33,27(28,29)30)20-11-12-23-19(15-20)16-31-32(23)22-9-7-6-8-10-22/h6-16,33H,1-5H3.
What are the key properties of 1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol?
1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol has a molecular weight of 452.52 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2,6-dimethylphenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol is sourced from PubChem (CID 15980368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).