ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate

C12H8F3NO3 — CID 134642232

IUPACethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(C#N)ccc(C(F)(F)F)c1C=O
InChIInChI=1S/C12H8F3NO3/c1-2-19-11(18)10-7(5-16)3-4-9(8(10)6-17)12(13,14)15/h3-4,6H,2H2,1H3
InChIKeyGLFMILSMFBVXPQ-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.57
Rot. Bonds3

About ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate

ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate (PubChem CID 134642232) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate
PubChem CID134642232
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Nameethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(C#N)ccc(C(F)(F)F)c1C=O
InChIInChI=1S/C12H8F3NO3/c1-2-19-11(18)10-7(5-16)3-4-9(8(10)6-17)12(13,14)15/h3-4,6H,2H2,1H3
InChIKeyGLFMILSMFBVXPQ-UHFFFAOYSA-N
XLogP2.57
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile
CID 171013351
ethyl 4-cyano-2-formyl-6-(trifluoromethyl)benzoate
CID 134641614
ethyl 6-cyano-3-formyl-2-methoxybenzoate
CID 134643564
ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate
CID 134651554
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 4-cyano-2-formyl-3-sulfanylbenzoate
CID 134644120
ethyl 6-cyano-3-fluoro-2-iodobenzoate
CID 131531974
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
ethyl 2-cyano-3-formyl-6-(trifluoromethoxy)benzoate
CID 134643532
ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
CID 134642183
ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
CID 134651548

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate (CID 134642232) is ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate is CCOC(=O)c1c(C#N)ccc(C(F)(F)F)c1C=O.
What is the InChIKey of ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate?
The InChIKey is GLFMILSMFBVXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-2-19-11(18)10-7(5-16)3-4-9(8(10)6-17)12(13,14)15/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate?
ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate has a molecular weight of 271.19 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 134642232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).