(3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate

C16H12F4O2 — CID 91731514

IUPAC(3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate
SMILESCc1ccc(OC(=O)c2c(F)cccc2C(F)(F)F)cc1C
InChIInChI=1S/C16H12F4O2/c1-9-6-7-11(8-10(9)2)22-15(21)14-12(16(18,19)20)4-3-5-13(14)17/h3-8H,1-2H3
InChIKeyFKXZGSHVIMZONQ-UHFFFAOYSA-N
MW312.26 g/mol
LogP4.68
Rot. Bonds2

About (3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate

(3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate (PubChem CID 91731514) has the molecular formula C16H12F4O2 and a molecular weight of 312.26 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate
PubChem CID91731514
Molecular FormulaC16H12F4O2
Molecular Weight312.26 g/mol
Exact Mass312.08
IUPAC Name(3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate
SMILESCc1ccc(OC(=O)c2c(F)cccc2C(F)(F)F)cc1C
InChIInChI=1S/C16H12F4O2/c1-9-6-7-11(8-10(9)2)22-15(21)14-12(16(18,19)20)4-3-5-13(14)17/h3-8H,1-2H3
InChIKeyFKXZGSHVIMZONQ-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate?
The IUPAC name of (3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate (CID 91731514) is (3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate.
What is the SMILES notation for (3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate?
The canonical SMILES for (3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate is Cc1ccc(OC(=O)c2c(F)cccc2C(F)(F)F)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate?
The InChIKey is FKXZGSHVIMZONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O2/c1-9-6-7-11(8-10(9)2)22-15(21)14-12(16(18,19)20)4-3-5-13(14)17/h3-8H,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate?
(3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate has a molecular weight of 312.26 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 91731514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).