ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate

C11H7ClF3NO2 — CID 134651109

IUPACethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(Cl)c1C#N
InChIInChI=1S/C11H7ClF3NO2/c1-2-18-10(17)6-3-4-8(11(13,14)15)9(12)7(6)5-16/h3-4H,2H2,1H3
InChIKeyCAYIFYHPGMXOIZ-UHFFFAOYSA-N
MW277.63 g/mol
LogP3.41
Rot. Bonds2

About ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate

ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate (PubChem CID 134651109) has the molecular formula C11H7ClF3NO2 and a molecular weight of 277.63 g/mol. Its IUPAC name is ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
PubChem CID134651109
Molecular FormulaC11H7ClF3NO2
Molecular Weight277.63 g/mol
Exact Mass277.01
IUPAC Nameethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(Cl)c1C#N
InChIInChI=1S/C11H7ClF3NO2/c1-2-18-10(17)6-3-4-8(11(13,14)15)9(12)7(6)5-16/h3-4H,2H2,1H3
InChIKeyCAYIFYHPGMXOIZ-UHFFFAOYSA-N
XLogP3.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate
CID 134651150
ethyl 2-cyano-5-hydroxy-3-(trifluoromethyl)benzoate
CID 134644801
ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate (CID 134651109) is ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)c(Cl)c1C#N.
What is the InChIKey of ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate?
The InChIKey is CAYIFYHPGMXOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO2/c1-2-18-10(17)6-3-4-8(11(13,14)15)9(12)7(6)5-16/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate?
ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate has a molecular weight of 277.63 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 134651109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).