ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate

C11H7ClF6O2 — CID 167314000

IUPACethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(C(F)(F)F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C11H7ClF6O2/c1-2-20-9(19)7-5(10(13,14)15)3-4-6(12)8(7)11(16,17)18/h3-4H,2H2,1H3
InChIKeyPQRAVFMQGZVFED-UHFFFAOYSA-N
MW320.62 g/mol
LogP4.55
Rot. Bonds2

About ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate

ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate (PubChem CID 167314000) has the molecular formula C11H7ClF6O2 and a molecular weight of 320.62 g/mol. Its IUPAC name is ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
PubChem CID167314000
Molecular FormulaC11H7ClF6O2
Molecular Weight320.62 g/mol
Exact Mass320.00
IUPAC Nameethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(C(F)(F)F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C11H7ClF6O2/c1-2-20-9(19)7-5(10(13,14)15)3-4-6(12)8(7)11(16,17)18/h3-4H,2H2,1H3
InChIKeyPQRAVFMQGZVFED-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.62
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
CID 79242596
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
CID 171030025
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208
methyl 3,6-dichloro-2-(trifluoromethyl)benzoate
CID 167314115
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
CID 137345888
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 2-bromo-4-chloro-6-(trifluoromethyl)benzoate
CID 164891172
ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
CID 134640898
ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
CID 134640689

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate (CID 167314000) is ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate is CCOC(=O)c1c(C(F)(F)F)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate?
The InChIKey is PQRAVFMQGZVFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6O2/c1-2-20-9(19)7-5(10(13,14)15)3-4-6(12)8(7)11(16,17)18/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate?
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate has a molecular weight of 320.62 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 167314000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).