ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate

C12H12BrF3O3 — CID 134632420

IUPACethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC(F)(F)F)ccc1Br
InChIInChI=1S/C12H12BrF3O3/c1-2-18-11(17)6-3-8-7-9(4-5-10(8)13)19-12(14,15)16/h4-5,7H,2-3,6H2,1H3
InChIKeyFNWNUVUWMGZLAD-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.84
Rot. Bonds5

About ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate

ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate (PubChem CID 134632420) has the molecular formula C12H12BrF3O3 and a molecular weight of 341.12 g/mol. Its IUPAC name is ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate
PubChem CID134632420
Molecular FormulaC12H12BrF3O3
Molecular Weight341.12 g/mol
Exact Mass339.99
IUPAC Nameethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC(F)(F)F)ccc1Br
InChIInChI=1S/C12H12BrF3O3/c1-2-18-11(17)6-3-8-7-9(4-5-10(8)13)19-12(14,15)16/h4-5,7H,2-3,6H2,1H3
InChIKeyFNWNUVUWMGZLAD-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-bromo-5-methoxyphenyl)propanoate
CID 15662339
ethyl 3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632480
ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632352
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189
ethyl 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 170909645
ethyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998059
3-[2-bromo-5-(trifluoromethoxy)phenyl]propanal
CID 134621395
ethyl 2-(2-bromo-5-ethoxyphenyl)acetate
CID 150760921
1-bromo-2-(3-bromopropyl)-4-(trifluoromethoxy)benzene
CID 118800457
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
ethyl 3-[5-acetamido-2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 70806282
ethyl 3-[3-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632610

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate (CID 134632420) is ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate is CCOC(=O)CCc1cc(OC(F)(F)F)ccc1Br.
What is the InChIKey of ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is FNWNUVUWMGZLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O3/c1-2-18-11(17)6-3-8-7-9(4-5-10(8)13)19-12(14,15)16/h4-5,7H,2-3,6H2,1H3.
What are the key properties of ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate?
ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 341.12 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 134632420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).