tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate

C23H24Br2F4O5 — CID 161185780

IUPACtert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate
SMILESCC(C)(C)OC(=O)c1c(O)c(Br)cc(F)c1F.Cc1c(Br)cc(F)c(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C12H13BrF2O2.C11H11BrF2O3/c1-6-7(13)5-8(14)10(15)9(6)11(16)17-12(2,3)4;1-11(2,3)17-10(16)7-8(14)6(13)4-5(12)9(7)15/h5H,1-4H3;4,15H,1-3H3
InChIKeyUTBHHSZDEQZJRJ-UHFFFAOYSA-N
MW616.24 g/mol
LogP7.38
Rot. Bonds2

About tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate

tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate (PubChem CID 161185780) has the molecular formula C23H24Br2F4O5 and a molecular weight of 616.24 g/mol. Its IUPAC name is tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate
PubChem CID161185780
Molecular FormulaC23H24Br2F4O5
Molecular Weight616.24 g/mol
Exact Mass613.99
IUPAC Nametert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate
SMILESCC(C)(C)OC(=O)c1c(O)c(Br)cc(F)c1F.Cc1c(Br)cc(F)c(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C12H13BrF2O2.C11H11BrF2O3/c1-6-7(13)5-8(14)10(15)9(6)11(16)17-12(2,3)4;1-11(2,3)17-10(16)7-8(14)6(13)4-5(12)9(7)15/h5H,1-4H3;4,15H,1-3H3
InChIKeyUTBHHSZDEQZJRJ-UHFFFAOYSA-N
XLogP7.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.24
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate
CID 170993430
tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate
CID 129132963
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
tert-butyl 3,5-dibromo-2-hydroxybenzoate
CID 15931183
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
2,6-dibromo-3,4-difluorophenol
CID 84814133
tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65382446
tert-butyl 3-fluoro-6-iodo-2-methylbenzoate
CID 170756952
6-bromo-3,4-difluoro-2-(1-hydroxy-2-methylpropan-2-yl)phenol
CID 117451003
methyl 4-bromo-3,6-difluoro-2-methylbenzoate
CID 166077596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate?
The IUPAC name of tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate (CID 161185780) is tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate.
What is the SMILES notation for tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate?
The canonical SMILES for tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate is CC(C)(C)OC(=O)c1c(O)c(Br)cc(F)c1F.Cc1c(Br)cc(F)c(F)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate?
The InChIKey is UTBHHSZDEQZJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2.C11H11BrF2O3/c1-6-7(13)5-8(14)10(15)9(6)11(16)17-12(2,3)4;1-11(2,3)17-10(16)7-8(14)6(13)4-5(12)9(7)15/h5H,1-4H3;4,15H,1-3H3.
What are the key properties of tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate?
tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate has a molecular weight of 616.24 g/mol, XLogP of 7.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate is sourced from PubChem (CID 161185780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).