methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate

C16H10F6O2 — CID 134622903

IUPACmethyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)cccc1C(F)(F)F
InChIInChI=1S/C16H10F6O2/c1-24-14(23)13-11(6-3-7-12(13)16(20,21)22)9-4-2-5-10(8-9)15(17,18)19/h2-8H,1H3
InChIKeyFTJGGZWCUBKKEU-UHFFFAOYSA-N
MW348.24 g/mol
LogP5.18
Rot. Bonds2

About methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate

methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate (PubChem CID 134622903) has the molecular formula C16H10F6O2 and a molecular weight of 348.24 g/mol. Its IUPAC name is methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
PubChem CID134622903
Molecular FormulaC16H10F6O2
Molecular Weight348.24 g/mol
Exact Mass348.06
IUPAC Namemethyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)cccc1C(F)(F)F
InChIInChI=1S/C16H10F6O2/c1-24-14(23)13-11(6-3-7-12(13)16(20,21)22)9-4-2-5-10(8-9)15(17,18)19/h2-8H,1H3
InChIKeyFTJGGZWCUBKKEU-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.24
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134623083
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
CID 118820898
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate
CID 66811029
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907
methyl 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 67170979
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543

Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate (CID 134622903) is methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate is COC(=O)c1c(-c2cccc(C(F)(F)F)c2)cccc1C(F)(F)F.
What is the InChIKey of methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate?
The InChIKey is FTJGGZWCUBKKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O2/c1-24-14(23)13-11(6-3-7-12(13)16(20,21)22)9-4-2-5-10(8-9)15(17,18)19/h2-8H,1H3.
What are the key properties of methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate?
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate has a molecular weight of 348.24 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 134622903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).