ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate

C12H10F3NO3 — CID 134640970

IUPACethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(OC)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-3-19-11(17)8-5-10(18-2)7(6-16)4-9(8)12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyXGZLNNPXXUHZQY-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.76
Rot. Bonds3

About ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate

ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate (PubChem CID 134640970) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
PubChem CID134640970
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Nameethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(OC)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-3-19-11(17)8-5-10(18-2)7(6-16)4-9(8)12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyXGZLNNPXXUHZQY-UHFFFAOYSA-N
XLogP2.76
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134651357
ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate
CID 134644789
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 6,7-dimethoxy-3-(trifluoromethyl)naphthalene-2-carboxylate
CID 166521299
ethyl 4-cyano-2-formyl-5-methoxybenzoate
CID 134643526
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134642165
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
ethyl 2-cyano-4-iodo-5-methoxybenzoate
CID 134643414

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate (CID 134640970) is ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate is CCOC(=O)c1cc(OC)c(C#N)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate?
The InChIKey is XGZLNNPXXUHZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-3-19-11(17)8-5-10(18-2)7(6-16)4-9(8)12(13,14)15/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate?
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate has a molecular weight of 273.21 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 134640970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).