ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate

C11H7ClF3NO3 — CID 134651083

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

About ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate

ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate (PubChem CID 134651083) has the molecular formula C11H7ClF3NO3 and a molecular weight of 293.63 g/mol. Its IUPAC name is ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
PubChem CID134651083
Molecular FormulaC11H7ClF3NO3
Molecular Weight293.63 g/mol
Exact Mass293.01
IUPAC Nameethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(Cl)c(C#N)c(OC(F)(F)F)c1
InChIInChI=1S/C11H7ClF3NO3/c1-2-18-10(17)6-3-8(12)7(5-16)9(4-6)19-11(13,14)15/h3-4H,2H2,1H3
InChIKeyGYIWJCCZUPYNQA-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 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651258
ethyl 3-chloro-4-cyano-5-methoxybenzoate
CID 134651004
ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
CID 134651088
ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134642214
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 6-amino-3-cyano-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133096435
4-acetyl-2-chloro-6-ethoxybenzonitrile
CID 171001469
ethyl 4-cyano-3-fluoro-5-methoxybenzoate
CID 134644139
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate (CID 134651083) is ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(Cl)c(C#N)c(OC(F)(F)F)c1.
What is the InChIKey of ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate?
The InChIKey is GYIWJCCZUPYNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO3/c1-2-18-10(17)6-3-8(12)7(5-16)9(4-6)19-11(13,14)15/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate?
ethyl 3-chloro-4-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 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134651083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).