ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate

C12H8F6O3 — CID 134638706

IUPACethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C=O)c(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H8F6O3/c1-2-21-10(20)7-3-6(5-19)8(11(13,14)15)4-9(7)12(16,17)18/h3-5H,2H2,1H3
InChIKeyHBLMWEPTKBODKQ-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.71
Rot. Bonds3

About ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate

ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate (PubChem CID 134638706) has the molecular formula C12H8F6O3 and a molecular weight of 314.18 g/mol. Its IUPAC name is ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate
PubChem CID134638706
Molecular FormulaC12H8F6O3
Molecular Weight314.18 g/mol
Exact Mass314.04
IUPAC Nameethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C=O)c(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H8F6O3/c1-2-21-10(20)7-3-6(5-19)8(11(13,14)15)4-9(7)12(16,17)18/h3-5H,2H2,1H3
InChIKeyHBLMWEPTKBODKQ-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate 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 4-hydroxy-5-iodo-2-(trifluoromethyl)benzoate
CID 11068370
ethyl 6,7-dimethoxy-3-(trifluoromethyl)naphthalene-2-carboxylate
CID 166521299
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
4-formyl-2,5-bis(trifluoromethyl)benzamide
CID 119008889
ethyl 6-amino-4-(trifluoromethyl)pyridine-3-carboxylate
CID 53404700
ethyl 4-cyano-2-formyl-6-(trifluoromethyl)benzoate
CID 134641614
ethyl 5-fluoro-2-formyl-4-methylbenzoate
CID 164891826
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134651357
4-ethoxy-5-fluoro-2-(trifluoromethyl)benzaldehyde
CID 166904905

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate?
The IUPAC name of ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate (CID 134638706) is ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate is CCOC(=O)c1cc(C=O)c(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate?
The InChIKey is HBLMWEPTKBODKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O3/c1-2-21-10(20)7-3-6(5-19)8(11(13,14)15)4-9(7)12(16,17)18/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate?
ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate has a molecular weight of 314.18 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 134638706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).