ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate

C13H12BrF3O4 — CID 134644307

IUPACethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)(F)F)cc(C(=O)CCBr)c1
InChIInChI=1S/C13H12BrF3O4/c1-2-20-12(19)9-5-8(11(18)3-4-14)6-10(7-9)21-13(15,16)17/h5-7H,2-4H2,1H3
InChIKeyLCJGRKPDIDAMSJ-UHFFFAOYSA-N
MW369.13 g/mol
LogP3.73
Rot. Bonds6

About ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate

ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate (PubChem CID 134644307) has the molecular formula C13H12BrF3O4 and a molecular weight of 369.13 g/mol. Its IUPAC name is ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
PubChem CID134644307
Molecular FormulaC13H12BrF3O4
Molecular Weight369.13 g/mol
Exact Mass367.99
IUPAC Nameethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)(F)F)cc(C(=O)CCBr)c1
InChIInChI=1S/C13H12BrF3O4/c1-2-20-12(19)9-5-8(11(18)3-4-14)6-10(7-9)21-13(15,16)17/h5-7H,2-4H2,1H3
InChIKeyLCJGRKPDIDAMSJ-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.13
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988
[3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid
CID 164894989
ethyl 3-formyl-5-(trifluoromethoxy)benzoate
CID 164892904
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
CID 134642963
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
CID 134641825
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate (CID 134644307) is ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(OC(F)(F)F)cc(C(=O)CCBr)c1.
What is the InChIKey of ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate?
The InChIKey is LCJGRKPDIDAMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3O4/c1-2-20-12(19)9-5-8(11(18)3-4-14)6-10(7-9)21-13(15,16)17/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate?
ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate has a molecular weight of 369.13 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134644307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).