(4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C21H28F6O4 — CID 90208532

IUPAC(4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCCC(C)c1ccc(COC(=O)C(OCOCC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H28F6O4/c1-6-14(2)16-9-7-15(8-10-16)11-30-17(28)19(20(22,23)24,21(25,26)27)31-13-29-12-18(3,4)5/h7-10,14H,6,11-13H2,1-5H3
InChIKeyVPZYHXQDJNXOEL-UHFFFAOYSA-N
MW458.44 g/mol
LogP6.14
Rot. Bonds9

About (4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

(4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 90208532) has the molecular formula C21H28F6O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID90208532
Molecular FormulaC21H28F6O4
Molecular Weight458.44 g/mol
Exact Mass458.19
IUPAC Name(4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCCC(C)c1ccc(COC(=O)C(OCOCC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H28F6O4/c1-6-14(2)16-9-7-15(8-10-16)11-30-17(28)19(20(22,23)24,21(25,26)27)31-13-29-12-18(3,4)5/h7-10,14H,6,11-13H2,1-5H3
InChIKeyVPZYHXQDJNXOEL-UHFFFAOYSA-N
XLogP6.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of (4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 90208532) is (4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for (4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is CCC(C)c1ccc(COC(=O)C(OCOCC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is VPZYHXQDJNXOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F6O4/c1-6-14(2)16-9-7-15(8-10-16)11-30-17(28)19(20(22,23)24,21(25,26)27)31-13-29-12-18(3,4)5/h7-10,14H,6,11-13H2,1-5H3.
What are the key properties of (4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
(4-butan-2-ylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 458.44 g/mol, XLogP of 6.14, 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 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 90208532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).