methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate

C16H10F6O3 — CID 134634001

IUPACmethyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccccc2OC(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F6O3/c1-24-14(23)10-6-9(7-11(8-10)15(17,18)19)12-4-2-3-5-13(12)25-16(20,21)22/h2-8H,1H3
InChIKeyNDEORCXLTSDKOI-UHFFFAOYSA-N
MW364.24 g/mol
LogP5.06
Rot. Bonds3

About methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate

methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate (PubChem CID 134634001) has the molecular formula C16H10F6O3 and a molecular weight of 364.24 g/mol. Its IUPAC name is methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
PubChem CID134634001
Molecular FormulaC16H10F6O3
Molecular Weight364.24 g/mol
Exact Mass364.05
IUPAC Namemethyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccccc2OC(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F6O3/c1-24-14(23)10-6-9(7-11(8-10)15(17,18)19)12-4-2-3-5-13(12)25-16(20,21)22/h2-8H,1H3
InChIKeyNDEORCXLTSDKOI-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.24
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoyl chloride
CID 118815323
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
methyl 6-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 11394687
methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate
CID 75488208
methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635680
methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate
CID 134634430
methyl 3-methyl-5-(2-methylphenyl)benzoate
CID 158969225
2-methyl-2-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514239
methyl 2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134633894
methyl 3-methyl-5-(2-propan-2-ylphenyl)benzoate
CID 70085753
methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 168665377
methyl 4-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635550

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate (CID 134634001) is methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2ccccc2OC(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate?
The InChIKey is NDEORCXLTSDKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O3/c1-24-14(23)10-6-9(7-11(8-10)15(17,18)19)12-4-2-3-5-13(12)25-16(20,21)22/h2-8H,1H3.
What are the key properties of methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate?
methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate has a molecular weight of 364.24 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134634001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).