ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate

C17H12F6O4 — CID 134632735

IUPACethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1OC(F)(F)F
InChIInChI=1S/C17H12F6O4/c1-2-25-15(24)13-7-6-11(9-14(13)27-17(21,22)23)10-4-3-5-12(8-10)26-16(18,19)20/h3-9H,2H2,1H3
InChIKeyMSHMHCKXUYZOOT-UHFFFAOYSA-N
MW394.27 g/mol
LogP5.33
Rot. Bonds5

About ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate

ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate (PubChem CID 134632735) has the molecular formula C17H12F6O4 and a molecular weight of 394.27 g/mol. Its IUPAC name is ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
PubChem CID134632735
Molecular FormulaC17H12F6O4
Molecular Weight394.27 g/mol
Exact Mass394.06
IUPAC Nameethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1OC(F)(F)F
InChIInChI=1S/C17H12F6O4/c1-2-25-15(24)13-7-6-11(9-14(13)27-17(21,22)23)10-4-3-5-12(8-10)26-16(18,19)20/h3-9H,2H2,1H3
InChIKeyMSHMHCKXUYZOOT-UHFFFAOYSA-N
XLogP5.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.27
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethyl)phenyl]benzoate
CID 134622584
ethyl 2-methoxy-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633459
ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633502
ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate
CID 46317929
ethyl 2-hydroxy-4-[2-(trifluoromethoxy)phenyl]benzoate
CID 134633108
ethyl 5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 175986732
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 3-nitro-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633750
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
ethyl 2-hydroxy-5-[2-(trifluoromethoxy)phenyl]benzoate
CID 134633451
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate (CID 134632735) is ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate is CCOC(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1OC(F)(F)F.
What is the InChIKey of ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is MSHMHCKXUYZOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O4/c1-2-25-15(24)13-7-6-11(9-14(13)27-17(21,22)23)10-4-3-5-12(8-10)26-16(18,19)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate?
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 394.27 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 134632735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).