ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate

C12H12BrFO3 — CID 134644289

IUPACethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate
SMILESCCOC(=O)c1c(F)cccc1C(Br)C(C)=O
InChIInChI=1S/C12H12BrFO3/c1-3-17-12(16)10-8(11(13)7(2)15)5-4-6-9(10)14/h4-6,11H,3H2,1-2H3
InChIKeyOONCTCLUDLRCNB-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.03
Rot. Bonds4

About ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate

ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate (PubChem CID 134644289) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate
PubChem CID134644289
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Nameethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate
SMILESCCOC(=O)c1c(F)cccc1C(Br)C(C)=O
InChIInChI=1S/C12H12BrFO3/c1-3-17-12(16)10-8(11(13)7(2)15)5-4-6-9(10)14/h4-6,11H,3H2,1-2H3
InChIKeyOONCTCLUDLRCNB-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
CID 134644419
ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate
CID 134641012
1-bromo-1-[2-(chloromethyl)-3-fluorophenyl]propan-2-one
CID 130781651
diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
ethyl 2-chlorosulfonyl-6-fluorobenzoate
CID 112556122
3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641856
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
ethyl 2-(1-chloro-2-oxopropyl)-6-(trifluoromethylsulfanyl)benzoate
CID 134640869
ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate
CID 102026387
ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate
CID 134641262
ethyl 2-[bromo(cyano)methyl]-6-methoxybenzoate
CID 121012707

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate?
The IUPAC name of ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate (CID 134644289) is ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate.
What is the SMILES notation for ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate?
The canonical SMILES for ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate is CCOC(=O)c1c(F)cccc1C(Br)C(C)=O.
What is the InChIKey of ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate?
The InChIKey is OONCTCLUDLRCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-3-17-12(16)10-8(11(13)7(2)15)5-4-6-9(10)14/h4-6,11H,3H2,1-2H3.
What are the key properties of ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate?
ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate has a molecular weight of 303.13 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate is sourced from PubChem (CID 134644289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).