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

C13H13BrF2O3 — CID 134644452

IUPACethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)F)ccc1CC(=O)CBr
InChIInChI=1S/C13H13BrF2O3/c1-2-19-13(18)11-6-9(12(15)16)4-3-8(11)5-10(17)7-14/h3-4,6,12H,2,5,7H2,1H3
InChIKeyKNAFONOQSOIXOO-UHFFFAOYSA-N
MW335.14 g/mol
LogP3.31
Rot. Bonds6

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

ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate (PubChem CID 134644452) has the molecular formula C13H13BrF2O3 and a molecular weight of 335.14 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate
PubChem CID134644452
Molecular FormulaC13H13BrF2O3
Molecular Weight335.14 g/mol
Exact Mass334.00
IUPAC Nameethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)F)ccc1CC(=O)CBr
InChIInChI=1S/C13H13BrF2O3/c1-2-19-13(18)11-6-9(12(15)16)4-3-8(11)5-10(17)7-14/h3-4,6,12H,2,5,7H2,1H3
InChIKeyKNAFONOQSOIXOO-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 53.31
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

1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one
CID 134616696
1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616858
1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one
CID 131584651
ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate
CID 134643050
ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate
CID 134644454
ethyl 2-bromo-4-(3-bromo-2-oxopropyl)benzoate
CID 134631934
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
5-(3-bromo-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641855
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646
1-bromo-3-[2-(difluoromethyl)-4-methylphenyl]propan-2-one
CID 134616126
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134643956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate?
The IUPAC name of ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate (CID 134644452) is ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate is CCOC(=O)c1cc(C(F)F)ccc1CC(=O)CBr.
What is the InChIKey of ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate?
The InChIKey is KNAFONOQSOIXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2O3/c1-2-19-13(18)11-6-9(12(15)16)4-3-8(11)5-10(17)7-14/h3-4,6,12H,2,5,7H2,1H3.
What are the key properties of ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate?
ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate has a molecular weight of 335.14 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate is sourced from PubChem (CID 134644452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).