ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate

C11H10BrF3O2 — CID 12717579

IUPACethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O2/c1-2-17-10(16)9(12)7-4-3-5-8(6-7)11(13,14)15/h3-6,9H,2H2,1H3
InChIKeyHIGHVWUDDYUWTR-UHFFFAOYSA-N
MW311.10 g/mol
LogP3.70
Rot. Bonds3

About ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate

ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 12717579) has the molecular formula C11H10BrF3O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID12717579
Molecular FormulaC11H10BrF3O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Nameethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O2/c1-2-17-10(16)9(12)7-4-3-5-8(6-7)11(13,14)15/h3-6,9H,2H2,1H3
InChIKeyHIGHVWUDDYUWTR-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 53.70
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 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate
CID 70376561
1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 59713016
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 160891902
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
ethyl 2-bromo-2-(3-propylphenyl)acetate
CID 142810872
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 2-[3-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
CID 117353293
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
CID 66096264
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate (CID 12717579) is ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(Br)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is HIGHVWUDDYUWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2/c1-2-17-10(16)9(12)7-4-3-5-8(6-7)11(13,14)15/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate?
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 311.10 g/mol, XLogP of 3.70, 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-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 12717579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).