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

C13H13BrF2O4 — CID 134643049

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

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

ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate (PubChem CID 134643049) has the molecular formula C13H13BrF2O4 and a molecular weight of 351.14 g/mol. Its IUPAC name is ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate
PubChem CID134643049
Molecular FormulaC13H13BrF2O4
Molecular Weight351.14 g/mol
Exact Mass350.00
IUPAC Nameethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(CC(=O)CBr)cc(OC(F)F)c1
InChIInChI=1S/C13H13BrF2O4/c1-2-19-12(18)9-3-8(4-10(17)7-14)5-11(6-9)20-13(15)16/h3,5-6,13H,2,4,7H2,1H3
InChIKeyUWYDKRMFKNSNLR-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

3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
CID 134640837
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate
CID 134643050
1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616428
ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate
CID 171017068
ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
CID 134632890
methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134649375
ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate
CID 134645122
1-bromo-3-[3-(difluoromethyl)-5-methoxyphenyl]propan-2-one
CID 134616465
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate
CID 134651625
ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134643956

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate?
The IUPAC name of ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate (CID 134643049) is ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate.
What is the SMILES notation for ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate?
The canonical SMILES for ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate is CCOC(=O)c1cc(CC(=O)CBr)cc(OC(F)F)c1.
What is the InChIKey of ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate?
The InChIKey is UWYDKRMFKNSNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2O4/c1-2-19-12(18)9-3-8(4-10(17)7-14)5-11(6-9)20-13(15)16/h3,5-6,13H,2,4,7H2,1H3.
What are the key properties of ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate?
ethyl 3-(3-bromo-2-oxopropyl)-5-(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 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate is sourced from PubChem (CID 134643049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).