(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate

C20H26F6O4 — CID 90208529

IUPAC(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate
SMILESCCC(C)c1ccc(COC(=O)C(OC(OC)C(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H26F6O4/c1-6-13(4)15-9-7-14(8-10-15)11-29-17(27)18(19(21,22)23,20(24,25)26)30-16(28-5)12(2)3/h7-10,12-13,16H,6,11H2,1-5H3
InChIKeyDAGAEBCIRLSKEQ-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.75
Rot. Bonds9

About (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate

(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate (PubChem CID 90208529) has the molecular formula C20H26F6O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate
PubChem CID90208529
Molecular FormulaC20H26F6O4
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC Name(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate
SMILESCCC(C)c1ccc(COC(=O)C(OC(OC)C(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H26F6O4/c1-6-13(4)15-9-7-14(8-10-15)11-29-17(27)18(19(21,22)23,20(24,25)26)30-16(28-5)12(2)3/h7-10,12-13,16H,6,11H2,1-5H3
InChIKeyDAGAEBCIRLSKEQ-UHFFFAOYSA-N
XLogP5.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate?
The IUPAC name of (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate (CID 90208529) is (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate?
The canonical SMILES for (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate is CCC(C)c1ccc(COC(=O)C(OC(OC)C(C)C)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate?
The InChIKey is DAGAEBCIRLSKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6O4/c1-6-13(4)15-9-7-14(8-10-15)11-29-17(27)18(19(21,22)23,20(24,25)26)30-16(28-5)12(2)3/h7-10,12-13,16H,6,11H2,1-5H3.
What are the key properties of (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate?
(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate has a molecular weight of 444.41 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 90208529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).