methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate

C11H12BrFO4 — CID 174253205

IUPACmethyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1C(Br)C(O)OC
InChIInChI=1S/C11H12BrFO4/c1-16-10(14)8-5-6(13)3-4-7(8)9(12)11(15)17-2/h3-5,9,11,15H,1-2H3
InChIKeyCVMIOOBGPCGJSP-UHFFFAOYSA-N
MW307.12 g/mol
LogP2.01
Rot. Bonds4

About methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate

methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate (PubChem CID 174253205) has the molecular formula C11H12BrFO4 and a molecular weight of 307.12 g/mol. Its IUPAC name is methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate
PubChem CID174253205
Molecular FormulaC11H12BrFO4
Molecular Weight307.12 g/mol
Exact Mass305.99
IUPAC Namemethyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1C(Br)C(O)OC
InChIInChI=1S/C11H12BrFO4/c1-16-10(14)8-5-6(13)3-4-7(8)9(12)11(15)17-2/h3-5,9,11,15H,1-2H3
InChIKeyCVMIOOBGPCGJSP-UHFFFAOYSA-N
XLogP2.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate
CID 130699725
methyl 2-(3-amino-2-bromo-3-oxopropyl)-5-fluorobenzoate
CID 112547272
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
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CID 142433030
(4-fluoro-2-methoxycarbonylphenoxy)boronic acid
CID 142792846
methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate
CID 165406435
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196610
methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate
CID 131550925
methyl 5-bromo-2-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 53429429
methyl 5-fluoro-2-naphthalen-1-ylbenzoate
CID 141376687

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate?
The IUPAC name of methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate (CID 174253205) is methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate.
What is the SMILES notation for methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate?
The canonical SMILES for methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate is COC(=O)c1cc(F)ccc1C(Br)C(O)OC.
What is the InChIKey of methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate?
The InChIKey is CVMIOOBGPCGJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO4/c1-16-10(14)8-5-6(13)3-4-7(8)9(12)11(15)17-2/h3-5,9,11,15H,1-2H3.
What are the key properties of methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate?
methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate has a molecular weight of 307.12 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-bromo-2-hydroxy-2-methoxyethyl)-5-fluorobenzoate is sourced from PubChem (CID 174253205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).