ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate

C17H12F6O3 — CID 134633183

IUPACethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H12F6O3/c1-2-25-15(24)12-7-11(8-13(9-12)16(18,19)20)10-3-5-14(6-4-10)26-17(21,22)23/h3-9H,2H2,1H3
InChIKeyQVHWPPJMFZHCLR-UHFFFAOYSA-N
MW378.27 g/mol
LogP5.45
Rot. Bonds4

About ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate

ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate (PubChem CID 134633183) has the molecular formula C17H12F6O3 and a molecular weight of 378.27 g/mol. Its IUPAC name is ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
PubChem CID134633183
Molecular FormulaC17H12F6O3
Molecular Weight378.27 g/mol
Exact Mass378.07
IUPAC Nameethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H12F6O3/c1-2-25-15(24)12-7-11(8-13(9-12)16(18,19)20)10-3-5-14(6-4-10)26-17(21,22)23/h3-9H,2H2,1H3
InChIKeyQVHWPPJMFZHCLR-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

diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 3-pyridin-3-yl-5-(trifluoromethyl)benzoate
CID 46317775
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethyl)phenyl]benzoate
CID 134622584
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988
3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde
CID 118811729
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
ethyl 5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 175986732

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate (CID 134633183) is ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate?
The InChIKey is QVHWPPJMFZHCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O3/c1-2-25-15(24)12-7-11(8-13(9-12)16(18,19)20)10-3-5-14(6-4-10)26-17(21,22)23/h3-9H,2H2,1H3.
What are the key properties of ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate?
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)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 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134633183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).