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

C11H9BrF4O2 — CID 20711241

IUPACethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(Br)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H9BrF4O2/c1-2-18-10(17)9(12)7-4-3-6(5-8(7)13)11(14,15)16/h3-5,9H,2H2,1H3
InChIKeyRLNZMYMFCLMVAQ-UHFFFAOYSA-N
MW329.09 g/mol
LogP3.84
Rot. Bonds3

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

ethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate (PubChem CID 20711241) has the molecular formula C11H9BrF4O2 and a molecular weight of 329.09 g/mol. Its IUPAC name is ethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
PubChem CID20711241
Molecular FormulaC11H9BrF4O2
Molecular Weight329.09 g/mol
Exact Mass327.97
IUPAC Nameethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(Br)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H9BrF4O2/c1-2-18-10(17)9(12)7-4-3-6(5-8(7)13)11(14,15)16/h3-5,9H,2H2,1H3
InChIKeyRLNZMYMFCLMVAQ-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.09
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl bromophenylacetate
CID 97780
Ethyl 2,3-dibromo-3-phenylpropanoate
CID 225735
Ethyl p-tolylacetate
CID 84175
Benzeneacetic acid, alpha-bromo-, methyl ester
CID 137806
Benzeneacetic acid, 4-fluoro-, ethyl ester
CID 3013910
Ethyl 2-bromo-3-phenylpropanoate
CID 4737529
Ethyl 2-(2-fluorophenyl)acetate
CID 7578179
Ethyl 2,2-difluoro-2-phenylacetate
CID 10631860
Methyl 2-(4-(trifluoromethyl)phenyl)acetate
CID 12717573
Methyl 2-bromo-2-(4-fluorophenyl)acetate
CID 12717580
Ethyl 2-(4-bromophenyl)-2,2-difluoroacetate
CID 46220010
2-(4-(2-Ethoxy-1,1-difluoro-2-oxoethyl)phenyl)acetic acid
CID 125484907

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate (CID 20711241) is ethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(Br)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of ethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is RLNZMYMFCLMVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF4O2/c1-2-18-10(17)9(12)7-4-3-6(5-8(7)13)11(14,15)16/h3-5,9H,2H2,1H3.
What are the key properties of ethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate?
ethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 329.09 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 20711241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).