tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate

C13H14BrFO2 — CID 129491127

IUPACtert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFO2/c1-13(2,3)17-12(16)7-5-9-4-6-11(15)10(14)8-9/h4-8H,1-3H3/b7-5+
InChIKeyCEQXFIYGUPMDAF-FNORWQNLSA-N
MW301.16 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate

tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate (PubChem CID 129491127) has the molecular formula C13H14BrFO2 and a molecular weight of 301.16 g/mol. Its IUPAC name is tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate
PubChem CID129491127
Molecular FormulaC13H14BrFO2
Molecular Weight301.16 g/mol
Exact Mass300.02
IUPAC Nametert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFO2/c1-13(2,3)17-12(16)7-5-9-4-6-11(15)10(14)8-9/h4-8H,1-3H3/b7-5+
InChIKeyCEQXFIYGUPMDAF-FNORWQNLSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate
CID 66905416
methyl 2-fluoro-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 164898754
(E)-3-(3-bromo-4-fluorophenyl)-N,N-dimethylprop-2-enamide
CID 119087183
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
2-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 70289071
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate
CID 68649265
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate (CID 129491127) is tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccc(F)c(Br)c1.
What is the InChIKey of tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate?
The InChIKey is CEQXFIYGUPMDAF-FNORWQNLSA-N. The full InChI is InChI=1S/C13H14BrFO2/c1-13(2,3)17-12(16)7-5-9-4-6-11(15)10(14)8-9/h4-8H,1-3H3/b7-5+.
What are the key properties of tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate?
tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate has a molecular weight of 301.16 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 129491127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).