ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate

C13H13BrF2O3 — CID 134645403

IUPACethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)C(C)Br)c(C(F)F)c1
InChIInChI=1S/C13H13BrF2O3/c1-3-19-13(18)8-4-5-9(11(17)7(2)14)10(6-8)12(15)16/h4-7,12H,3H2,1-2H3
InChIKeyWUYWCOSAVBANFV-UHFFFAOYSA-N
MW335.14 g/mol
LogP3.77
Rot. Bonds5

About ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate

ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate (PubChem CID 134645403) has the molecular formula C13H13BrF2O3 and a molecular weight of 335.14 g/mol. Its IUPAC name is ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate
PubChem CID134645403
Molecular FormulaC13H13BrF2O3
Molecular Weight335.14 g/mol
Exact Mass334.00
IUPAC Nameethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)C(C)Br)c(C(F)F)c1
InChIInChI=1S/C13H13BrF2O3/c1-3-19-13(18)8-4-5-9(11(17)7(2)14)10(6-8)12(15)16/h4-7,12H,3H2,1-2H3
InChIKeyWUYWCOSAVBANFV-UHFFFAOYSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 53.77
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

ethyl 4-(3-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134643943
ethyl 4-(difluoromethyl)-3-propanoylbenzoate
CID 134644741
ethyl 4-bromo-3-(1-bromoethyl)benzoate
CID 174587875
2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
CID 134618617
ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
CID 134641310
1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one
CID 166640740
ethyl 3-(3-bromopropyl)-4-(difluoromethyl)benzoate
CID 134642080
ethyl 4-(2,2-difluoroacetyl)benzoate
CID 11333639
ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate
CID 134643197
ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
CID 134644419
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950
2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618612

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate?
The IUPAC name of ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate (CID 134645403) is ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate is CCOC(=O)c1ccc(C(=O)C(C)Br)c(C(F)F)c1.
What is the InChIKey of ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate?
The InChIKey is WUYWCOSAVBANFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2O3/c1-3-19-13(18)8-4-5-9(11(17)7(2)14)10(6-8)12(15)16/h4-7,12H,3H2,1-2H3.
What are the key properties of ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate?
ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate has a molecular weight of 335.14 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate is sourced from PubChem (CID 134645403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).