methyl 4-bromo-2-ethenyl-3-fluorobenzoate

C10H8BrFO2 — CID 163372057

IUPACmethyl 4-bromo-2-ethenyl-3-fluorobenzoate
SMILESC=Cc1c(C(=O)OC)ccc(Br)c1F
InChIInChI=1S/C10H8BrFO2/c1-3-6-7(10(13)14-2)4-5-8(11)9(6)12/h3-5H,1H2,2H3
InChIKeyHYCAACRTWXIILS-UHFFFAOYSA-N
MW259.07 g/mol
LogP3.02
Rot. Bonds2

About methyl 4-bromo-2-ethenyl-3-fluorobenzoate

methyl 4-bromo-2-ethenyl-3-fluorobenzoate (PubChem CID 163372057) has the molecular formula C10H8BrFO2 and a molecular weight of 259.07 g/mol. Its IUPAC name is methyl 4-bromo-2-ethenyl-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-ethenyl-3-fluorobenzoate
PubChem CID163372057
Molecular FormulaC10H8BrFO2
Molecular Weight259.07 g/mol
Exact Mass257.97
IUPAC Namemethyl 4-bromo-2-ethenyl-3-fluorobenzoate
SMILESC=Cc1c(C(=O)OC)ccc(Br)c1F
InChIInChI=1S/C10H8BrFO2/c1-3-6-7(10(13)14-2)4-5-8(11)9(6)12/h3-5H,1H2,2H3
InChIKeyHYCAACRTWXIILS-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-ethenyl-3-fluorobenzoate?
The IUPAC name of methyl 4-bromo-2-ethenyl-3-fluorobenzoate (CID 163372057) is methyl 4-bromo-2-ethenyl-3-fluorobenzoate.
What is the SMILES notation for methyl 4-bromo-2-ethenyl-3-fluorobenzoate?
The canonical SMILES for methyl 4-bromo-2-ethenyl-3-fluorobenzoate is C=Cc1c(C(=O)OC)ccc(Br)c1F.
What is the InChIKey of methyl 4-bromo-2-ethenyl-3-fluorobenzoate?
The InChIKey is HYCAACRTWXIILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO2/c1-3-6-7(10(13)14-2)4-5-8(11)9(6)12/h3-5H,1H2,2H3.
What are the key properties of methyl 4-bromo-2-ethenyl-3-fluorobenzoate?
methyl 4-bromo-2-ethenyl-3-fluorobenzoate has a molecular weight of 259.07 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-ethenyl-3-fluorobenzoate is sourced from PubChem (CID 163372057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).