ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate

C11H7ClF3NO3 — CID 134651088

IUPACethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)(F)F)c(Cl)cc1C#N
InChIInChI=1S/C11H7ClF3NO3/c1-2-18-10(17)7-4-9(19-11(13,14)15)8(12)3-6(7)5-16/h3-4H,2H2,1H3
InChIKeyMAELXNQZQNIVFZ-UHFFFAOYSA-N
MW293.63 g/mol
LogP3.29
Rot. Bonds3

About ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate

ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate (PubChem CID 134651088) has the molecular formula C11H7ClF3NO3 and a molecular weight of 293.63 g/mol. Its IUPAC name is ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
PubChem CID134651088
Molecular FormulaC11H7ClF3NO3
Molecular Weight293.63 g/mol
Exact Mass293.01
IUPAC Nameethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)(F)F)c(Cl)cc1C#N
InChIInChI=1S/C11H7ClF3NO3/c1-2-18-10(17)7-4-9(19-11(13,14)15)8(12)3-6(7)5-16/h3-4H,2H2,1H3
InChIKeyMAELXNQZQNIVFZ-UHFFFAOYSA-N
XLogP3.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.63
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 2-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651248
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134643367
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650767
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate (CID 134651088) is ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(OC(F)(F)F)c(Cl)cc1C#N.
What is the InChIKey of ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate?
The InChIKey is MAELXNQZQNIVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO3/c1-2-18-10(17)7-4-9(19-11(13,14)15)8(12)3-6(7)5-16/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate?
ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate has a molecular weight of 293.63 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134651088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).