methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate

C15H7F7O2 — CID 118820898

IUPACmethyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1c(F)c(F)c(-c2cccc(C(F)(F)F)c2)c(F)c1F
InChIInChI=1S/C15H7F7O2/c1-24-14(23)9-12(18)10(16)8(11(17)13(9)19)6-3-2-4-7(5-6)15(20,21)22/h2-5H,1H3
InChIKeyAURBDQOMGWFERB-UHFFFAOYSA-N
MW352.21 g/mol
LogP4.72
Rot. Bonds2

About methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate

methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate (PubChem CID 118820898) has the molecular formula C15H7F7O2 and a molecular weight of 352.21 g/mol. Its IUPAC name is methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
PubChem CID118820898
Molecular FormulaC15H7F7O2
Molecular Weight352.21 g/mol
Exact Mass352.03
IUPAC Namemethyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1c(F)c(F)c(-c2cccc(C(F)(F)F)c2)c(F)c1F
InChIInChI=1S/C15H7F7O2/c1-24-14(23)9-12(18)10(16)8(11(17)13(9)19)6-3-2-4-7(5-6)15(20,21)22/h2-5H,1H3
InChIKeyAURBDQOMGWFERB-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate
CID 46317647
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
methyl 2-methyl-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 23329844
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate (CID 118820898) is methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate is COC(=O)c1c(F)c(F)c(-c2cccc(C(F)(F)F)c2)c(F)c1F.
What is the InChIKey of methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate?
The InChIKey is AURBDQOMGWFERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F7O2/c1-24-14(23)9-12(18)10(16)8(11(17)13(9)19)6-3-2-4-7(5-6)15(20,21)22/h2-5H,1H3.
What are the key properties of methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate?
methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate has a molecular weight of 352.21 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 118820898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).