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

C12H10F3NO3 — CID 134642165

IUPACethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(OC)cc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-3-19-11(17)9-5-8(18-2)4-7(6-16)10(9)12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyYCTBIENFHOXSAH-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.76
Rot. Bonds3

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

ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate (PubChem CID 134642165) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate
PubChem CID134642165
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Nameethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(OC)cc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-3-19-11(17)9-5-8(18-2)4-7(6-16)10(9)12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyYCTBIENFHOXSAH-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 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate
CID 134642269
ethyl 3-cyano-2-formyl-5-methoxybenzoate
CID 134643556
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 2-cyano-5-methoxy-3-sulfanylbenzoate
CID 134642184
ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
CID 134643383
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate
CID 134644846
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate
CID 134644789
ethyl 2-chloro-6-cyano-4-methoxybenzoate
CID 134650999

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate (CID 134642165) is ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate is CCOC(=O)c1cc(OC)cc(C#N)c1C(F)(F)F.
What is the InChIKey of ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate?
The InChIKey is YCTBIENFHOXSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-3-19-11(17)9-5-8(18-2)4-7(6-16)10(9)12(13,14)15/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate?
ethyl 3-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 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 134642165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).