ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate

C11H11BrF3NO3 — CID 134633676

IUPACethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(N)ccc(Br)c1OC(F)(F)F
InChIInChI=1S/C11H11BrF3NO3/c1-2-18-9(17)5-6-8(16)4-3-7(12)10(6)19-11(13,14)15/h3-4H,2,5,16H2,1H3
InChIKeyPCOOXFGIYJFEFR-UHFFFAOYSA-N
MW342.11 g/mol
LogP3.04
Rot. Bonds4

About ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate

ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate (PubChem CID 134633676) has the molecular formula C11H11BrF3NO3 and a molecular weight of 342.11 g/mol. Its IUPAC name is ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate
PubChem CID134633676
Molecular FormulaC11H11BrF3NO3
Molecular Weight342.11 g/mol
Exact Mass340.99
IUPAC Nameethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(N)ccc(Br)c1OC(F)(F)F
InChIInChI=1S/C11H11BrF3NO3/c1-2-18-9(17)5-6-8(16)4-3-7(12)10(6)19-11(13,14)15/h3-4H,2,5,16H2,1H3
InChIKeyPCOOXFGIYJFEFR-UHFFFAOYSA-N
XLogP3.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(6-amino-2,3-dibromophenyl)acetate
CID 171010935
1-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]ethanone
CID 131465353
ethyl 2-(2-amino-6-bromo-3-fluorophenyl)acetate
CID 171019947
ethyl 2-[4-amino-3-bromo-2-(trifluoromethyl)phenyl]acetate
CID 134633217
ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate
CID 171019944
ethyl 2-(2-amino-3-bromo-6-chlorophenyl)acetate
CID 171017066
ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999403
ethyl 2-[3-amino-4-bromo-5-(trifluoromethoxy)phenyl]acetate
CID 134632780
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
ethyl 2-[4-amino-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 133098143
ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134652983
ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654199

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate (CID 134633676) is ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1c(N)ccc(Br)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate?
The InChIKey is PCOOXFGIYJFEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO3/c1-2-18-9(17)5-6-8(16)4-3-7(12)10(6)19-11(13,14)15/h3-4H,2,5,16H2,1H3.
What are the key properties of ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate has a molecular weight of 342.11 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134633676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).