ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate

C13H15BrF2O3 — CID 171016563

IUPACethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C)cc(CBr)c1OC(F)F
InChIInChI=1S/C13H15BrF2O3/c1-3-18-11(17)6-9-4-8(2)5-10(7-14)12(9)19-13(15)16/h4-5,13H,3,6-7H2,1-2H3
InChIKeyKRPKEYCCSBZVLM-UHFFFAOYSA-N
MW337.16 g/mol
LogP3.60
Rot. Bonds6

About ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate

ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate (PubChem CID 171016563) has the molecular formula C13H15BrF2O3 and a molecular weight of 337.16 g/mol. Its IUPAC name is ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
PubChem CID171016563
Molecular FormulaC13H15BrF2O3
Molecular Weight337.16 g/mol
Exact Mass336.02
IUPAC Nameethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C)cc(CBr)c1OC(F)F
InChIInChI=1S/C13H15BrF2O3/c1-3-18-11(17)6-9-4-8(2)5-10(7-14)12(9)19-13(15)16/h4-5,13H,3,6-7H2,1-2H3
InChIKeyKRPKEYCCSBZVLM-UHFFFAOYSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 53.60
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-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate
CID 171018242
ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate
CID 171004231
ethyl 2-[3-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017762
ethyl 2-[5-(bromomethyl)-2-(difluoromethoxy)-4-methylphenyl]acetate
CID 171016415
ethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171015974
ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171012483
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-6-methylphenyl]acetate
CID 171016120
ethyl 2-[4-amino-3-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171011130
ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate
CID 171019381
ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate
CID 171019944
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171017811
ethyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171017336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate?
The IUPAC name of ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate (CID 171016563) is ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate is CCOC(=O)Cc1cc(C)cc(CBr)c1OC(F)F.
What is the InChIKey of ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate?
The InChIKey is KRPKEYCCSBZVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O3/c1-3-18-11(17)6-9-4-8(2)5-10(7-14)12(9)19-13(15)16/h4-5,13H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate?
ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate has a molecular weight of 337.16 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate is sourced from PubChem (CID 171016563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).