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

C17H12F6O4 — CID 134633502

IUPACethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(OC(F)(F)F)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H12F6O4/c1-2-25-15(24)13-7-6-12(27-17(21,22)23)9-14(13)10-4-3-5-11(8-10)26-16(18,19)20/h3-9H,2H2,1H3
InChIKeyHWUJZWABKGDVPQ-UHFFFAOYSA-N
MW394.27 g/mol
LogP5.33
Rot. Bonds5

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

ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate (PubChem CID 134633502) has the molecular formula C17H12F6O4 and a molecular weight of 394.27 g/mol. Its IUPAC name is ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
PubChem CID134633502
Molecular FormulaC17H12F6O4
Molecular Weight394.27 g/mol
Exact Mass394.06
IUPAC Nameethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(OC(F)(F)F)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H12F6O4/c1-2-25-15(24)13-7-6-12(27-17(21,22)23)9-14(13)10-4-3-5-11(8-10)26-16(18,19)20/h3-9H,2H2,1H3
InChIKeyHWUJZWABKGDVPQ-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-(trifluoromethoxy)phenyl]benzoate
CID 134632735
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 2-methoxy-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633459
ethyl 3-nitro-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633750
ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633751
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
ethyl 5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 175986732
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 172914115
ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate
CID 156881456
2-[4-methyl-2-[3-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 172650218

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate (CID 134633502) is ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate is CCOC(=O)c1ccc(OC(F)(F)F)cc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is HWUJZWABKGDVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O4/c1-2-25-15(24)13-7-6-12(27-17(21,22)23)9-14(13)10-4-3-5-11(8-10)26-16(18,19)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate?
ethyl 4-(trifluoromethoxy)-2-[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 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 134633502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).