ethyl 3-(bromomethyl)-2,6-difluorobenzoate

C10H9BrF2O2 — CID 171016702

IUPACethyl 3-(bromomethyl)-2,6-difluorobenzoate
SMILESCCOC(=O)c1c(F)ccc(CBr)c1F
InChIInChI=1S/C10H9BrF2O2/c1-2-15-10(14)8-7(12)4-3-6(5-11)9(8)13/h3-4H,2,5H2,1H3
InChIKeyLPIIRFDBVLQFNF-UHFFFAOYSA-N
MW279.08 g/mol
LogP3.04
Rot. Bonds3

About ethyl 3-(bromomethyl)-2,6-difluorobenzoate

ethyl 3-(bromomethyl)-2,6-difluorobenzoate (PubChem CID 171016702) has the molecular formula C10H9BrF2O2 and a molecular weight of 279.08 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-2,6-difluorobenzoate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-2,6-difluorobenzoate
PubChem CID171016702
Molecular FormulaC10H9BrF2O2
Molecular Weight279.08 g/mol
Exact Mass277.98
IUPAC Nameethyl 3-(bromomethyl)-2,6-difluorobenzoate
SMILESCCOC(=O)c1c(F)ccc(CBr)c1F
InChIInChI=1S/C10H9BrF2O2/c1-2-15-10(14)8-7(12)4-3-6(5-11)9(8)13/h3-4H,2,5H2,1H3
InChIKeyLPIIRFDBVLQFNF-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
ethyl 2,6-difluorobenzoate
CID 519631
hydroxymethyl 2,6-difluoro-3-propylbenzoate
CID 174733249
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 2-bromo-6-fluoro-3-hydroxybenzoate
CID 130800843
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020
ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate
CID 131266769
ethyl 2-(bromomethyl)-6-cyano-3-fluorobenzoate
CID 131603060
ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate
CID 166074309
ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate
CID 171004405
ethyl 2-(bromomethyl)-4,6-dichlorobenzoate
CID 171013140

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-2,6-difluorobenzoate?
The IUPAC name of ethyl 3-(bromomethyl)-2,6-difluorobenzoate (CID 171016702) is ethyl 3-(bromomethyl)-2,6-difluorobenzoate.
What is the SMILES notation for ethyl 3-(bromomethyl)-2,6-difluorobenzoate?
The canonical SMILES for ethyl 3-(bromomethyl)-2,6-difluorobenzoate is CCOC(=O)c1c(F)ccc(CBr)c1F.
What is the InChIKey of ethyl 3-(bromomethyl)-2,6-difluorobenzoate?
The InChIKey is LPIIRFDBVLQFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O2/c1-2-15-10(14)8-7(12)4-3-6(5-11)9(8)13/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-(bromomethyl)-2,6-difluorobenzoate?
ethyl 3-(bromomethyl)-2,6-difluorobenzoate has a molecular weight of 279.08 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-2,6-difluorobenzoate is sourced from PubChem (CID 171016702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).