tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate

C12H13F3O4 — CID 172648442

IUPACtert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1cc(O)cc(OC(F)(F)F)c1
InChIInChI=1S/C12H13F3O4/c1-11(2,3)19-10(17)7-4-8(16)6-9(5-7)18-12(13,14)15/h4-6,16H,1-3H3
InChIKeyAZTUPVMWJFNJLZ-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate

tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate (PubChem CID 172648442) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate
PubChem CID172648442
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Nametert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1cc(O)cc(OC(F)(F)F)c1
InChIInChI=1S/C12H13F3O4/c1-11(2,3)19-10(17)7-4-8(16)6-9(5-7)18-12(13,14)15/h4-6,16H,1-3H3
InChIKeyAZTUPVMWJFNJLZ-UHFFFAOYSA-N
XLogP3.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-1-[3-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134626110
tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 171365356
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
tert-butyl 3-(3-fluorophenyl)-5-hydroxybenzoate
CID 67339884
tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
CID 170948803
4-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoic acid
CID 53222015
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
tert-butyl 3-hydroxy-5-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 170049448
3-propan-2-yl-5-(trifluoromethoxy)phenol
CID 170367296
methyl 2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997161
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 11324372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate?
The IUPAC name of tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate (CID 172648442) is tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate?
The canonical SMILES for tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate is CC(C)(C)OC(=O)c1cc(O)cc(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate?
The InChIKey is AZTUPVMWJFNJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-11(2,3)19-10(17)7-4-8(16)6-9(5-7)18-12(13,14)15/h4-6,16H,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate?
tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate has a molecular weight of 278.23 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 172648442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).