ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate

C11H11BrF3NO2 — CID 134633507

IUPACethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(N)c(C(F)(F)F)cc1Br
InChIInChI=1S/C11H11BrF3NO2/c1-2-18-10(17)4-6-3-9(16)7(5-8(6)12)11(13,14)15/h3,5H,2,4,16H2,1H3
InChIKeyPKKKQRTZDNNXNT-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.16
Rot. Bonds3

About ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate

ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate (PubChem CID 134633507) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate
PubChem CID134633507
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Nameethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(N)c(C(F)(F)F)cc1Br
InChIInChI=1S/C11H11BrF3NO2/c1-2-18-10(17)4-6-3-9(16)7(5-8(6)12)11(13,14)15/h3,5H,2,4,16H2,1H3
InChIKeyPKKKQRTZDNNXNT-UHFFFAOYSA-N
XLogP3.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
ethyl 2-[5-amino-2-bromo-4-(difluoromethoxy)phenyl]acetate
CID 171019228
ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134652732
ethyl 2-(2-bromo-4-fluoro-5-methylphenyl)acetate
CID 171033782
ethyl 2-(2-bromo-4-fluoro-5-hydroxyphenyl)acetate
CID 59377674
ethyl 2-[2-bromo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097912
ethyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097919
ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097921
ethyl 2-(4-amino-2-bromophenyl)acetate
CID 170997064
ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134631817
ethyl 2-[4-amino-3-bromo-2-(trifluoromethyl)phenyl]acetate
CID 134633217
ethyl 2-(2-bromo-5-ethoxyphenyl)acetate
CID 150760921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate (CID 134633507) is ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(N)c(C(F)(F)F)cc1Br.
What is the InChIKey of ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is PKKKQRTZDNNXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-2-18-10(17)4-6-3-9(16)7(5-8(6)12)11(13,14)15/h3,5H,2,4,16H2,1H3.
What are the key properties of ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate?
ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 326.11 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134633507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).