tert-butyl 3,5-difluoro-4-hydroxybenzoate

C11H12F2O3 — CID 66762061

IUPACtert-butyl 3,5-difluoro-4-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H12F2O3/c1-11(2,3)16-10(15)6-4-7(12)9(14)8(13)5-6/h4-5,14H,1-3H3
InChIKeyUWUQGGSTEIXQSX-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl 3,5-difluoro-4-hydroxybenzoate

tert-butyl 3,5-difluoro-4-hydroxybenzoate (PubChem CID 66762061) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is tert-butyl 3,5-difluoro-4-hydroxybenzoate.

Molecular Properties

Compound Nametert-butyl 3,5-difluoro-4-hydroxybenzoate
PubChem CID66762061
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Nametert-butyl 3,5-difluoro-4-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H12F2O3/c1-11(2,3)16-10(15)6-4-7(12)9(14)8(13)5-6/h4-5,14H,1-3H3
InChIKeyUWUQGGSTEIXQSX-UHFFFAOYSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65382650
tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate
CID 165354172
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65382033
tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate
CID 172648442
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 135374941
tert-butyl 3-(aminomethyl)-5-fluorobenzoate
CID 90281909
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
CID 59419963
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-difluoro-4-hydroxybenzoate?
The IUPAC name of tert-butyl 3,5-difluoro-4-hydroxybenzoate (CID 66762061) is tert-butyl 3,5-difluoro-4-hydroxybenzoate.
What is the SMILES notation for tert-butyl 3,5-difluoro-4-hydroxybenzoate?
The canonical SMILES for tert-butyl 3,5-difluoro-4-hydroxybenzoate is CC(C)(C)OC(=O)c1cc(F)c(O)c(F)c1.
What is the InChIKey of tert-butyl 3,5-difluoro-4-hydroxybenzoate?
The InChIKey is UWUQGGSTEIXQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-11(2,3)16-10(15)6-4-7(12)9(14)8(13)5-6/h4-5,14H,1-3H3.
What are the key properties of tert-butyl 3,5-difluoro-4-hydroxybenzoate?
tert-butyl 3,5-difluoro-4-hydroxybenzoate has a molecular weight of 230.21 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-difluoro-4-hydroxybenzoate is sourced from PubChem (CID 66762061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).