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

C11H12BrFO3 — CID 130056344

IUPACethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)cc(CBr)c1F
InChIInChI=1S/C11H12BrFO3/c1-3-16-11(14)9-5-8(15-2)4-7(6-12)10(9)13/h4-5H,3,6H2,1-2H3
InChIKeyGVFSYDASWWVZGR-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.91
Rot. Bonds4

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

ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate (PubChem CID 130056344) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate
PubChem CID130056344
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Nameethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)cc(CBr)c1F
InChIInChI=1S/C11H12BrFO3/c1-3-16-11(14)9-5-8(15-2)4-7(6-12)10(9)13/h4-5H,3,6H2,1-2H3
InChIKeyGVFSYDASWWVZGR-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 2-(bromomethyl)-4-methoxybenzoate
CID 10333471
2-[3-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetic acid
CID 130139281
ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130132937
ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate
CID 171017441
3-ethyl-2-fluoro-5-methoxybenzoic acid
CID 123425084
ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
CID 171017231
ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate
CID 171019313
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 2,3-dichloro-5-methoxybenzoate
CID 171006431
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate
CID 162129376
ethyl 6-(bromomethyl)-2-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 133104718

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate?
The IUPAC name of ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate (CID 130056344) is ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate.
What is the SMILES notation for ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate?
The canonical SMILES for ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate is CCOC(=O)c1cc(OC)cc(CBr)c1F.
What is the InChIKey of ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate?
The InChIKey is GVFSYDASWWVZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-3-16-11(14)9-5-8(15-2)4-7(6-12)10(9)13/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate?
ethyl 3-(bromomethyl)-2-fluoro-5-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)-2-fluoro-5-methoxybenzoate is sourced from PubChem (CID 130056344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).