ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate

C11H12BrFO3 — CID 130132937

IUPACethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(CBr)cc1F
InChIInChI=1S/C11H12BrFO3/c1-3-16-11(14)8-5-10(15-2)7(6-12)4-9(8)13/h4-5H,3,6H2,1-2H3
InChIKeyZQUUKYGRIVFZLH-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.91
Rot. Bonds4

About ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate

ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate (PubChem CID 130132937) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
PubChem CID130132937
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Nameethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(CBr)cc1F
InChIInChI=1S/C11H12BrFO3/c1-3-16-11(14)8-5-10(15-2)7(6-12)4-9(8)13/h4-5H,3,6H2,1-2H3
InChIKeyZQUUKYGRIVFZLH-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-fluoro-4,5-dimethoxybenzoate
CID 163198249
ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate
CID 171017441
5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
CID 171025252
ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
CID 171017231
ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130056344
2-(4-ethoxycarbonyl-2,5-difluorophenyl)acetic acid
CID 10444484
ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
CID 178095802
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate
CID 171004576
4-(bromomethyl)-5-methoxy-2-methylbenzoic acid
CID 91311963
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate?
The IUPAC name of ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate (CID 130132937) is ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate.
What is the SMILES notation for ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate?
The canonical SMILES for ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate is CCOC(=O)c1cc(OC)c(CBr)cc1F.
What is the InChIKey of ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate?
The InChIKey is ZQUUKYGRIVFZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-3-16-11(14)8-5-10(15-2)7(6-12)4-9(8)13/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate?
ethyl 4-(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 4-(bromomethyl)-2-fluoro-5-methoxybenzoate is sourced from PubChem (CID 130132937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).