ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate

C10H6F6O2 — CID 170871947

IUPACethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(F)cc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C10H6F6O2/c1-2-18-9(17)6-5(11)3-4(10(14,15)16)7(12)8(6)13/h3H,2H2,1H3
InChIKeyRJQIMWNKKKGKLE-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.30
Rot. Bonds2

About ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate

ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate (PubChem CID 170871947) has the molecular formula C10H6F6O2 and a molecular weight of 272.14 g/mol. Its IUPAC name is ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
PubChem CID170871947
Molecular FormulaC10H6F6O2
Molecular Weight272.14 g/mol
Exact Mass272.03
IUPAC Nameethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(F)cc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C10H6F6O2/c1-2-18-9(17)6-5(11)3-4(10(14,15)16)7(12)8(6)13/h3H,2H2,1H3
InChIKeyRJQIMWNKKKGKLE-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432
ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate
CID 54075314
ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
CID 137345888
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate
CID 154645474
ethyl 2,4,6-trifluoro-3-nitrosobenzoate
CID 88859746
ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
CID 79242596
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate (CID 170871947) is ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate is CCOC(=O)c1c(F)cc(C(F)(F)F)c(F)c1F.
What is the InChIKey of ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate?
The InChIKey is RJQIMWNKKKGKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O2/c1-2-18-9(17)6-5(11)3-4(10(14,15)16)7(12)8(6)13/h3H,2H2,1H3.
What are the key properties of ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate?
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate has a molecular weight of 272.14 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170871947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).