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

C12H12BrF3O5 — CID 171867382

IUPACethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C12H12BrF3O5/c1-2-20-11(19)10(18)9(17)6-3-7(13)5-8(4-6)21-12(14,15)16/h3-5,9-10,17-18H,2H2,1H3
InChIKeyQKQKMZDUFCNESA-UHFFFAOYSA-N
MW373.12 g/mol
LogP2.31
Rot. Bonds5

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

ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate (PubChem CID 171867382) has the molecular formula C12H12BrF3O5 and a molecular weight of 373.12 g/mol. Its IUPAC name is ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate
PubChem CID171867382
Molecular FormulaC12H12BrF3O5
Molecular Weight373.12 g/mol
Exact Mass371.98
IUPAC Nameethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C12H12BrF3O5/c1-2-20-11(19)10(18)9(17)6-3-7(13)5-8(4-6)21-12(14,15)16/h3-5,9-10,17-18H,2H2,1H3
InChIKeyQKQKMZDUFCNESA-UHFFFAOYSA-N
XLogP2.31
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.12
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride
CID 130177162
(2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171208293
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857203
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
ethyl 2,3-dihydroxy-3-(4-methoxy-3,5-dimethylphenyl)propanoate
CID 171866441
ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate
CID 171865738
ethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171866057
ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate
CID 171866964
ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
CID 171866757
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate
CID 171866654
ethyl 2-(3-bromo-5-ethylphenyl)-2-hydroxyacetate
CID 117463051

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate (CID 171867382) is ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cc(Br)cc(OC(F)(F)F)c1.
What is the InChIKey of ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate?
The InChIKey is QKQKMZDUFCNESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O5/c1-2-20-11(19)10(18)9(17)6-3-7(13)5-8(4-6)21-12(14,15)16/h3-5,9-10,17-18H,2H2,1H3.
What are the key properties of ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate?
ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate has a molecular weight of 373.12 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171867382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).