ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate

C17H12F6O3 — CID 134628857

IUPACethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F6O3/c1-2-25-15(24)13-8-7-12(26-17(21,22)23)9-14(13)10-3-5-11(6-4-10)16(18,19)20/h3-9H,2H2,1H3
InChIKeyGQIQVHCOWZSTEG-UHFFFAOYSA-N
MW378.27 g/mol
LogP5.45
Rot. Bonds4

About ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate

ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 134628857) has the molecular formula C17H12F6O3 and a molecular weight of 378.27 g/mol. Its IUPAC name is ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID134628857
Molecular FormulaC17H12F6O3
Molecular Weight378.27 g/mol
Exact Mass378.07
IUPAC Nameethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F6O3/c1-2-25-15(24)13-8-7-12(26-17(21,22)23)9-14(13)10-3-5-11(6-4-10)16(18,19)20/h3-9H,2H2,1H3
InChIKeyGQIQVHCOWZSTEG-UHFFFAOYSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.27
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633502
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline
CID 119006097
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethyl)phenyl]benzoate
CID 134622584
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134632735
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate (CID 134628857) is ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate is CCOC(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is GQIQVHCOWZSTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O3/c1-2-25-15(24)13-8-7-12(26-17(21,22)23)9-14(13)10-3-5-11(6-4-10)16(18,19)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate?
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 378.27 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 134628857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).