[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate

C18H22F6O2 — CID 23528251

IUPAC[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate
SMILESCCC(C)c1ccc(C(OC(=O)C(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H22F6O2/c1-6-11(2)12-7-9-13(10-8-12)16(17(19,20)21,18(22,23)24)26-14(25)15(3,4)5/h7-11H,6H2,1-5H3
InChIKeyUTRPLYICJOMNSE-UHFFFAOYSA-N
MW384.36 g/mol
LogP6.11
Rot. Bonds4

About [2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate

[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate (PubChem CID 23528251) has the molecular formula C18H22F6O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is [2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate
PubChem CID23528251
Molecular FormulaC18H22F6O2
Molecular Weight384.36 g/mol
Exact Mass384.15
IUPAC Name[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate
SMILESCCC(C)c1ccc(C(OC(=O)C(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H22F6O2/c1-6-11(2)12-7-9-13(10-8-12)16(17(19,20)21,18(22,23)24)26-14(25)15(3,4)5/h7-11H,6H2,1-5H3
InChIKeyUTRPLYICJOMNSE-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate (CID 23528251) is [2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate is CCC(C)c1ccc(C(OC(=O)C(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is UTRPLYICJOMNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6O2/c1-6-11(2)12-7-9-13(10-8-12)16(17(19,20)21,18(22,23)24)26-14(25)15(3,4)5/h7-11H,6H2,1-5H3.
What are the key properties of [2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate?
[2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 384.36 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 23528251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).