ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate

C13H11BrF3NO2 — CID 134653010

IUPACethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(CBr)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C13H11BrF3NO2/c1-2-20-11(19)5-10-8(6-14)3-4-9(7-18)12(10)13(15,16)17/h3-4H,2,5-6H2,1H3
InChIKeyRLSCKVSUFZOKAJ-UHFFFAOYSA-N
MW350.13 g/mol
LogP3.58
Rot. Bonds4

About ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate

ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate (PubChem CID 134653010) has the molecular formula C13H11BrF3NO2 and a molecular weight of 350.13 g/mol. Its IUPAC name is ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
PubChem CID134653010
Molecular FormulaC13H11BrF3NO2
Molecular Weight350.13 g/mol
Exact Mass348.99
IUPAC Nameethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(CBr)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C13H11BrF3NO2/c1-2-20-11(19)5-10-8(6-14)3-4-9(7-18)12(10)13(15,16)17/h3-4H,2,5-6H2,1H3
InChIKeyRLSCKVSUFZOKAJ-UHFFFAOYSA-N
XLogP3.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.13
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]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-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate
CID 134653466
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate
CID 134655075
ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134652983
ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate
CID 134653687
ethyl 2-[5-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653005
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
ethyl 2-[2-(bromomethyl)-4-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652805
ethyl 2-[4-(bromomethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134652998
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[2-(bromomethyl)-6-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652987
ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate
CID 134655126

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate (CID 134653010) is ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1c(CBr)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate?
The InChIKey is RLSCKVSUFZOKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO2/c1-2-20-11(19)5-10-8(6-14)3-4-9(7-18)12(10)13(15,16)17/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate?
ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate has a molecular weight of 350.13 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134653010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).