ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate

C12H12BrFO3 — CID 134642030

IUPACethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(C(=O)CCBr)c1F
InChIInChI=1S/C12H12BrFO3/c1-2-17-12(16)9-5-3-4-8(11(9)14)10(15)6-7-13/h3-5H,2,6-7H2,1H3
InChIKeyMMZXOVVFSLPMMI-UHFFFAOYSA-N
MW303.13 g/mol
LogP2.97
Rot. Bonds5

About ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate

ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate (PubChem CID 134642030) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
PubChem CID134642030
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Nameethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(C(=O)CCBr)c1F
InChIInChI=1S/C12H12BrFO3/c1-2-17-12(16)9-5-3-4-8(11(9)14)10(15)6-7-13/h3-5H,2,6-7H2,1H3
InChIKeyMMZXOVVFSLPMMI-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(3-bromopropanoyl)-2-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 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640730
ethyl 2,3-difluorobenzoate
CID 2761174
3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134624784
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 2-(3-bromopropanoyl)-3-(hydroxymethyl)benzoate
CID 134642752
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
ethyl 5-bromo-2-(3-bromopropanoyl)benzoate
CID 134633526
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid
CID 134640830
(3-ethoxycarbonyl-2-fluorophenoxy)boronic acid
CID 150485797
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate?
The IUPAC name of ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate (CID 134642030) is ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate.
What is the SMILES notation for ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate?
The canonical SMILES for ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate is CCOC(=O)c1cccc(C(=O)CCBr)c1F.
What is the InChIKey of ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate?
The InChIKey is MMZXOVVFSLPMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-2-17-12(16)9-5-3-4-8(11(9)14)10(15)6-7-13/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate?
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate has a molecular weight of 303.13 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate is sourced from PubChem (CID 134642030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).