(2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid

C17H23F3O4 — CID 87441312

IUPAC(2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)c([C@@](O)(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C17H23F3O4/c1-14(2,3)9-7-10(15(4,5)6)12(21)11(8-9)16(24,13(22)23)17(18,19)20/h7-8,21,24H,1-6H3,(H,22,23)/t16-/m1/s1
InChIKeyZEMDUTKBHNQQIG-MRXNPFEDSA-N
MW348.36 g/mol
LogP3.82
Rot. Bonds2

About (2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid

(2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid (PubChem CID 87441312) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
PubChem CID87441312
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name(2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)c([C@@](O)(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C17H23F3O4/c1-14(2,3)9-7-10(15(4,5)6)12(21)11(8-9)16(24,13(22)23)17(18,19)20/h7-8,21,24H,1-6H3,(H,22,23)/t16-/m1/s1
InChIKeyZEMDUTKBHNQQIG-MRXNPFEDSA-N
XLogP3.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
The IUPAC name of (2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid (CID 87441312) is (2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid is CC(C)(C)c1cc(C(C)(C)C)c(O)c([C@@](O)(C(=O)O)C(F)(F)F)c1.
What is the InChIKey of (2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
The InChIKey is ZEMDUTKBHNQQIG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23F3O4/c1-14(2,3)9-7-10(15(4,5)6)12(21)11(8-9)16(24,13(22)23)17(18,19)20/h7-8,21,24H,1-6H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
(2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid has a molecular weight of 348.36 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid is sourced from PubChem (CID 87441312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).