(4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate

C15H10F4O3 — CID 91730921

IUPAC(4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate
SMILESCOc1ccc(OC(=O)c2cc(F)ccc2C(F)(F)F)cc1
InChIInChI=1S/C15H10F4O3/c1-21-10-3-5-11(6-4-10)22-14(20)12-8-9(16)2-7-13(12)15(17,18)19/h2-8H,1H3
InChIKeyXXOITGAEISJHDZ-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.07
Rot. Bonds3

About (4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate

(4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 91730921) has the molecular formula C15H10F4O3 and a molecular weight of 314.23 g/mol. Its IUPAC name is (4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate
PubChem CID91730921
Molecular FormulaC15H10F4O3
Molecular Weight314.23 g/mol
Exact Mass314.06
IUPAC Name(4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate
SMILESCOc1ccc(OC(=O)c2cc(F)ccc2C(F)(F)F)cc1
InChIInChI=1S/C15H10F4O3/c1-21-10-3-5-11(6-4-10)22-14(20)12-8-9(16)2-7-13(12)15(17,18)19/h2-8H,1H3
InChIKeyXXOITGAEISJHDZ-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730871
2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730592
[4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate
CID 7931113
(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730898
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
2-(diethylamino)ethyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91698999
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737832
(4-chlorophenyl) 2-(trifluoromethyl)benzoate
CID 532424
4-(4-methoxyphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333222
(5-fluoro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone
CID 10354543
[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726272

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of (4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate (CID 91730921) is (4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for (4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate is COc1ccc(OC(=O)c2cc(F)ccc2C(F)(F)F)cc1.
What is the InChIKey of (4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is XXOITGAEISJHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O3/c1-21-10-3-5-11(6-4-10)22-14(20)12-8-9(16)2-7-13(12)15(17,18)19/h2-8H,1H3.
What are the key properties of (4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate?
(4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 314.23 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 91730921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).