ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate

C11H10BrF3O3 — CID 132528028

IUPACethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate
SMILESCCOC(=O)C(OC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrF3O3/c1-2-17-10(16)9(18-11(13,14)15)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3
InChIKeyYBZXDGDMMJZRCI-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.59
Rot. Bonds4

About ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate

ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate (PubChem CID 132528028) has the molecular formula C11H10BrF3O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate
PubChem CID132528028
Molecular FormulaC11H10BrF3O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Nameethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate
SMILESCCOC(=O)C(OC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrF3O3/c1-2-17-10(16)9(18-11(13,14)15)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3
InChIKeyYBZXDGDMMJZRCI-UHFFFAOYSA-N
XLogP3.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-bromophenyl)-2-ethoxyacetate
CID 12714669
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
ethyl 2-(4-bromophenyl)-2-isocyanoacetate
CID 139260188
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate
CID 102106663
ethyl 2-(4-bromophenyl)-4-methoxybutanoate
CID 143958624
ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate (CID 132528028) is ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate is CCOC(=O)C(OC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate?
The InChIKey is YBZXDGDMMJZRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3/c1-2-17-10(16)9(18-11(13,14)15)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate?
ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate has a molecular weight of 327.10 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate is sourced from PubChem (CID 132528028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).