ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate

C13H13BrF2O4 — CID 134643050

IUPACethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(CC(=O)CBr)ccc1OC(F)F
InChIInChI=1S/C13H13BrF2O4/c1-2-19-12(18)10-6-8(5-9(17)7-14)3-4-11(10)20-13(15)16/h3-4,6,13H,2,5,7H2,1H3
InChIKeyINZHOBFOGPXCQM-UHFFFAOYSA-N
MW351.14 g/mol
LogP2.97
Rot. Bonds7

About ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate

ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate (PubChem CID 134643050) has the molecular formula C13H13BrF2O4 and a molecular weight of 351.14 g/mol. Its IUPAC name is ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate
PubChem CID134643050
Molecular FormulaC13H13BrF2O4
Molecular Weight351.14 g/mol
Exact Mass350.00
IUPAC Nameethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(CC(=O)CBr)ccc1OC(F)F
InChIInChI=1S/C13H13BrF2O4/c1-2-19-12(18)10-6-8(5-9(17)7-14)3-4-11(10)20-13(15)16/h3-4,6,13H,2,5,7H2,1H3
InChIKeyINZHOBFOGPXCQM-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromo-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641855
1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one
CID 134624892
ethyl 2-bromo-4-(3-bromo-2-oxopropyl)benzoate
CID 134631934
1-bromo-3-[3-(difluoromethoxy)-4-hydroxyphenyl]propan-2-one
CID 134616422
ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate
CID 134643049
1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one
CID 134624879
ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate
CID 134645004
ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate
CID 129074023
ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate
CID 134644452
ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate
CID 171004576
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one
CID 134616786

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate?
The IUPAC name of ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate (CID 134643050) is ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate.
What is the SMILES notation for ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate?
The canonical SMILES for ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate is CCOC(=O)c1cc(CC(=O)CBr)ccc1OC(F)F.
What is the InChIKey of ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate?
The InChIKey is INZHOBFOGPXCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2O4/c1-2-19-12(18)10-6-8(5-9(17)7-14)3-4-11(10)20-13(15)16/h3-4,6,13H,2,5,7H2,1H3.
What are the key properties of ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate?
ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate has a molecular weight of 351.14 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate is sourced from PubChem (CID 134643050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).