[6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate

C21H21F3O3 — CID 20663331

IUPAC[6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OC3CCC(C)OC3C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3O3/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)20(25)27-18-12-5-14(2)26-19(18)21(22,23)24/h3-4,6-11,14,18-19H,5,12H2,1-2H3
InChIKeyWCNGVQMIBKSQMY-UHFFFAOYSA-N
MW378.39 g/mol
LogP5.32
Rot. Bonds3

About [6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate

[6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate (PubChem CID 20663331) has the molecular formula C21H21F3O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is [6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name[6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate
PubChem CID20663331
Molecular FormulaC21H21F3O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name[6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OC3CCC(C)OC3C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3O3/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)20(25)27-18-12-5-14(2)26-19(18)21(22,23)24/h3-4,6-11,14,18-19H,5,12H2,1-2H3
InChIKeyWCNGVQMIBKSQMY-UHFFFAOYSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.39
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate?
The IUPAC name of [6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate (CID 20663331) is [6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate.
What is the SMILES notation for [6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate?
The canonical SMILES for [6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate is Cc1ccc(-c2ccc(C(=O)OC3CCC(C)OC3C(F)(F)F)cc2)cc1.
What is the InChIKey of [6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate?
The InChIKey is WCNGVQMIBKSQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O3/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)20(25)27-18-12-5-14(2)26-19(18)21(22,23)24/h3-4,6-11,14,18-19H,5,12H2,1-2H3.
What are the key properties of [6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate?
[6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate has a molecular weight of 378.39 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(trifluoromethyl)oxan-3-yl] 4-(4-methylphenyl)benzoate is sourced from PubChem (CID 20663331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).