ethyl 2-cyano-4-(trifluoromethoxy)benzoate

C11H8F3NO3 — CID 134644777

IUPACethyl 2-cyano-4-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(OC(F)(F)F)cc1C#N
InChIInChI=1S/C11H8F3NO3/c1-2-17-10(16)9-4-3-8(5-7(9)6-15)18-11(12,13)14/h3-5H,2H2,1H3
InChIKeyDEBCKMHWAWZATO-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.63
Rot. Bonds3

About ethyl 2-cyano-4-(trifluoromethoxy)benzoate

ethyl 2-cyano-4-(trifluoromethoxy)benzoate (PubChem CID 134644777) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is ethyl 2-cyano-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-(trifluoromethoxy)benzoate
PubChem CID134644777
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Nameethyl 2-cyano-4-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1ccc(OC(F)(F)F)cc1C#N
InChIInChI=1S/C11H8F3NO3/c1-2-17-10(16)9-4-3-8(5-7(9)6-15)18-11(12,13)14/h3-5H,2H2,1H3
InChIKeyDEBCKMHWAWZATO-UHFFFAOYSA-N
XLogP2.63
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
CID 134643383
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate
CID 134644846
2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile
CID 171028572
ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
CID 134651088
ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 3-(chloromethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134651257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 2-cyano-4-(trifluoromethoxy)benzoate (CID 134644777) is ethyl 2-cyano-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-cyano-4-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-cyano-4-(trifluoromethoxy)benzoate is CCOC(=O)c1ccc(OC(F)(F)F)cc1C#N.
What is the InChIKey of ethyl 2-cyano-4-(trifluoromethoxy)benzoate?
The InChIKey is DEBCKMHWAWZATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c1-2-17-10(16)9-4-3-8(5-7(9)6-15)18-11(12,13)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-cyano-4-(trifluoromethoxy)benzoate?
ethyl 2-cyano-4-(trifluoromethoxy)benzoate has a molecular weight of 259.18 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134644777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).