[(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate

C22H17F3O3 — CID 12002871

IUPAC[(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate
SMILESO=C(O[C@H](c1ccccc1)[C@H](O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H17F3O3/c23-22(24,25)18-13-11-17(12-14-18)21(27)28-20(16-9-5-2-6-10-16)19(26)15-7-3-1-4-8-15/h1-14,19-20,26H/t19-,20-/m1/s1
InChIKeyBOEIBIAIXIAMKJ-WOJBJXKFSA-N
MW386.37 g/mol
LogP5.34
Rot. Bonds5

About [(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate

[(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate (PubChem CID 12002871) has the molecular formula C22H17F3O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate
PubChem CID12002871
Molecular FormulaC22H17F3O3
Molecular Weight386.37 g/mol
Exact Mass386.11
IUPAC Name[(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate
SMILESO=C(O[C@H](c1ccccc1)[C@H](O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H17F3O3/c23-22(24,25)18-13-11-17(12-14-18)21(27)28-20(16-9-5-2-6-10-16)19(26)15-7-3-1-4-8-15/h1-14,19-20,26H/t19-,20-/m1/s1
InChIKeyBOEIBIAIXIAMKJ-WOJBJXKFSA-N
XLogP5.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
[(1S,2S,3S)-1-(4-fluorophenyl)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] 4-fluorobenzoate
CID 135068390
(1R,2R)-1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]methoxy]ethanol
CID 12060228
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(trifluoromethyl)benzoate
CID 9415143
[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate
CID 89434559
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
[(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate
CID 102467284
[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate
CID 44551800
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate (CID 12002871) is [(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate is O=C(O[C@H](c1ccccc1)[C@H](O)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is BOEIBIAIXIAMKJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H17F3O3/c23-22(24,25)18-13-11-17(12-14-18)21(27)28-20(16-9-5-2-6-10-16)19(26)15-7-3-1-4-8-15/h1-14,19-20,26H/t19-,20-/m1/s1.
What are the key properties of [(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate?
[(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 386.37 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-hydroxy-1,2-diphenylethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 12002871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).