ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate

C11H12BrFO3 — CID 171017441

IUPACethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate
SMILESCCOC(=O)c1cc(F)cc(CBr)c1OC
InChIInChI=1S/C11H12BrFO3/c1-3-16-11(14)9-5-8(13)4-7(6-12)10(9)15-2/h4-5H,3,6H2,1-2H3
InChIKeyRYOZAWQLKIHQSE-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.91
Rot. Bonds4

About ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate

ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate (PubChem CID 171017441) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate
PubChem CID171017441
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Nameethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate
SMILESCCOC(=O)c1cc(F)cc(CBr)c1OC
InChIInChI=1S/C11H12BrFO3/c1-3-16-11(14)9-5-8(13)4-7(6-12)10(9)15-2/h4-5H,3,6H2,1-2H3
InChIKeyRYOZAWQLKIHQSE-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
CID 171017231
ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130132937
ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130056344
ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
CID 178095802
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
ethyl 2-cyano-3-ethyl-5-fluorobenzoate
CID 134643124
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate
CID 171018242
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017711

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate?
The IUPAC name of ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate (CID 171017441) is ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate.
What is the SMILES notation for ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate?
The canonical SMILES for ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate is CCOC(=O)c1cc(F)cc(CBr)c1OC.
What is the InChIKey of ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate?
The InChIKey is RYOZAWQLKIHQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-3-16-11(14)9-5-8(13)4-7(6-12)10(9)15-2/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate?
ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate has a molecular weight of 291.12 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate is sourced from PubChem (CID 171017441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).