tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate

C13H14BrFO2 — CID 155586673

IUPACtert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate
SMILESC=C(F)c1cc(Br)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H14BrFO2/c1-8(15)9-5-10(7-11(14)6-9)12(16)17-13(2,3)4/h5-7H,1H2,2-4H3
InChIKeyYNHDLUCBEJXUMX-UHFFFAOYSA-N
MW301.16 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate

tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate (PubChem CID 155586673) has the molecular formula C13H14BrFO2 and a molecular weight of 301.16 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate
PubChem CID155586673
Molecular FormulaC13H14BrFO2
Molecular Weight301.16 g/mol
Exact Mass300.02
IUPAC Nametert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate
SMILESC=C(F)c1cc(Br)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H14BrFO2/c1-8(15)9-5-10(7-11(14)6-9)12(16)17-13(2,3)4/h5-7H,1H2,2-4H3
InChIKeyYNHDLUCBEJXUMX-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide
CID 172865916
tert-butyl 3,5-dibromo-4-methylbenzoate
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tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
tert-butyl 2,6-bis(ethenyl)pyridine-4-carboxylate
CID 67027096
tert-butyl 3-bromo-5-(3-formylphenyl)benzoate
CID 170794854
bis(2-piperidin-4-ylpropan-2-yl) 5-bromobenzene-1,3-dicarboxylate
CID 155605297
tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate
CID 170794832
tert-butyl 5-bromothiophene-3-carboxylate
CID 79496398
tert-butyl 3-bromo-2-deuterio-5-iodobenzoate
CID 87797451
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289042

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate?
The IUPAC name of tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate (CID 155586673) is tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate.
What is the SMILES notation for tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate?
The canonical SMILES for tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate is C=C(F)c1cc(Br)cc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate?
The InChIKey is YNHDLUCBEJXUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO2/c1-8(15)9-5-10(7-11(14)6-9)12(16)17-13(2,3)4/h5-7H,1H2,2-4H3.
What are the key properties of tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate?
tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate has a molecular weight of 301.16 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate is sourced from PubChem (CID 155586673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).