ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate

C12H9BrF3NO2 — CID 134650780

IUPACethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)cc(C(F)(F)F)c1CBr
InChIInChI=1S/C12H9BrF3NO2/c1-2-19-11(18)8-3-7(6-17)4-10(9(8)5-13)12(14,15)16/h3-4H,2,5H2,1H3
InChIKeyCNFWRFOFTFCRMA-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.65
Rot. Bonds3

About ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate

ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate (PubChem CID 134650780) has the molecular formula C12H9BrF3NO2 and a molecular weight of 336.11 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate
PubChem CID134650780
Molecular FormulaC12H9BrF3NO2
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Nameethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)cc(C(F)(F)F)c1CBr
InChIInChI=1S/C12H9BrF3NO2/c1-2-19-11(18)8-3-7(6-17)4-10(9(8)5-13)12(14,15)16/h3-4H,2,5H2,1H3
InChIKeyCNFWRFOFTFCRMA-UHFFFAOYSA-N
XLogP3.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(aminomethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134655045
ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134643457
ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650513
ethyl 4-cyano-2-formyl-6-(trifluoromethyl)benzoate
CID 134641614
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
ethyl 2-[4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)phenyl]acetate
CID 134653867
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 2-cyano-5-hydroxy-3-(trifluoromethyl)benzoate
CID 134644801
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate (CID 134650780) is ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate is CCOC(=O)c1cc(C#N)cc(C(F)(F)F)c1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate?
The InChIKey is CNFWRFOFTFCRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2/c1-2-19-11(18)8-3-7(6-17)4-10(9(8)5-13)12(14,15)16/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate?
ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate has a molecular weight of 336.11 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 134650780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).