ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate

C12H12BrFO3 — CID 134645095

IUPACethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
SMILESCCOC(=O)c1cc(C(=O)CCBr)ccc1F
InChIInChI=1S/C12H12BrFO3/c1-2-17-12(16)9-7-8(3-4-10(9)14)11(15)5-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeyZWRLMTVWRXHOTC-UHFFFAOYSA-N
MW303.13 g/mol
LogP2.97
Rot. Bonds5

About ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate

ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate (PubChem CID 134645095) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
PubChem CID134645095
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Nameethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
SMILESCCOC(=O)c1cc(C(=O)CCBr)ccc1F
InChIInChI=1S/C12H12BrFO3/c1-2-17-12(16)9-7-8(3-4-10(9)14)11(15)5-6-13/h3-4,7H,2,5-6H2,1H3
InChIKeyZWRLMTVWRXHOTC-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'}

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Related Compounds

2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134642364
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
CID 134644325
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950
ethyl 5-bromo-2-(3-bromopropanoyl)benzoate
CID 134633526
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
ethyl 4-(3-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134643943
ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134631936
ethyl 5-(4-bromophenoxy)-2-fluorobenzoate
CID 164893643
ethyl 2-(2-bromoethyl)-4-chlorobenzoate
CID 174442445

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate?
The IUPAC name of ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate (CID 134645095) is ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate.
What is the SMILES notation for ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate?
The canonical SMILES for ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate is CCOC(=O)c1cc(C(=O)CCBr)ccc1F.
What is the InChIKey of ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate?
The InChIKey is ZWRLMTVWRXHOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-2-17-12(16)9-7-8(3-4-10(9)14)11(15)5-6-13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate?
ethyl 5-(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 5-(3-bromopropanoyl)-2-fluorobenzoate is sourced from PubChem (CID 134645095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).