[4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate

C21H26F6O5 — CID 90208535

IUPAC[4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate
SMILESCCC(C)(C)c1ccc(COC(=O)C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H26F6O5/c1-7-18(5,6)14-10-8-13(9-11-14)12-30-15(28)19(20(22,23)24,21(25,26)27)32-16(29)31-17(2,3)4/h8-11H,7,12H2,1-6H3
InChIKeyCNBKSMCLLVUZJB-UHFFFAOYSA-N
MW472.42 g/mol
LogP6.23
Rot. Bonds6

About [4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate

[4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate (PubChem CID 90208535) has the molecular formula C21H26F6O5 and a molecular weight of 472.42 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate
PubChem CID90208535
Molecular FormulaC21H26F6O5
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name[4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate
SMILESCCC(C)(C)c1ccc(COC(=O)C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H26F6O5/c1-7-18(5,6)14-10-8-13(9-11-14)12-30-15(28)19(20(22,23)24,21(25,26)27)32-16(29)31-17(2,3)4/h8-11H,7,12H2,1-6H3
InChIKeyCNBKSMCLLVUZJB-UHFFFAOYSA-N
XLogP6.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate?
The IUPAC name of [4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate (CID 90208535) is [4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate.
What is the SMILES notation for [4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate?
The canonical SMILES for [4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate is CCC(C)(C)c1ccc(COC(=O)C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate?
The InChIKey is CNBKSMCLLVUZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6O5/c1-7-18(5,6)14-10-8-13(9-11-14)12-30-15(28)19(20(22,23)24,21(25,26)27)32-16(29)31-17(2,3)4/h8-11H,7,12H2,1-6H3.
What are the key properties of [4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate?
[4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate has a molecular weight of 472.42 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)phenyl]methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 90208535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).