ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate

C12H13BrF2O3 — CID 171017068

IUPACethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate
SMILESCCOC(=O)c1cc(CBr)c(C)c(OC(F)F)c1
InChIInChI=1S/C12H13BrF2O3/c1-3-17-11(16)8-4-9(6-13)7(2)10(5-8)18-12(14)15/h4-5,12H,3,6H2,1-2H3
InChIKeyYJQUOSSRTFPTRU-UHFFFAOYSA-N
MW323.13 g/mol
LogP3.67
Rot. Bonds5

About ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate

ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate (PubChem CID 171017068) has the molecular formula C12H13BrF2O3 and a molecular weight of 323.13 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate
PubChem CID171017068
Molecular FormulaC12H13BrF2O3
Molecular Weight323.13 g/mol
Exact Mass322.00
IUPAC Nameethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate
SMILESCCOC(=O)c1cc(CBr)c(C)c(OC(F)F)c1
InChIInChI=1S/C12H13BrF2O3/c1-3-17-11(16)8-4-9(6-13)7(2)10(5-8)18-12(14)15/h4-5,12H,3,6H2,1-2H3
InChIKeyYJQUOSSRTFPTRU-UHFFFAOYSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 53.67
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 4-bromo-3-chloro-5-(difluoromethoxy)benzoate
CID 171006694
ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate
CID 171004576
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
1-[3-(difluoromethoxy)-5-ethyl-4-methylphenyl]ethanone
CID 171031742
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
CID 134651155
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 4-(difluoromethoxy)-3-hydroxybenzoate
CID 125496568
ethyl 2-[5-(bromomethyl)-2-(difluoromethoxy)-4-methylphenyl]acetate
CID 171016415
ethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171015974
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
ethyl 2-(bromomethyl)-4-(difluoromethoxy)-5-nitrobenzoate
CID 171017069
ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate
CID 134651607

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate?
The IUPAC name of ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate (CID 171017068) is ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate.
What is the SMILES notation for ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate?
The canonical SMILES for ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate is CCOC(=O)c1cc(CBr)c(C)c(OC(F)F)c1.
What is the InChIKey of ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate?
The InChIKey is YJQUOSSRTFPTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O3/c1-3-17-11(16)8-4-9(6-13)7(2)10(5-8)18-12(14)15/h4-5,12H,3,6H2,1-2H3.
What are the key properties of ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate?
ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate has a molecular weight of 323.13 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate is sourced from PubChem (CID 171017068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).