3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione

C22H28F6N2O4 — CID 59235023

IUPAC3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione
SMILESCC(C)c1cc(OCCCCN2C(=O)N(C)C(C)(C)C2=O)ccc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H28F6N2O4/c1-13(2)15-12-14(8-9-16(15)20(33,21(23,24)25)22(26,27)28)34-11-7-6-10-30-17(31)19(3,4)29(5)18(30)32/h8-9,12-13,33H,6-7,10-11H2,1-5H3
InChIKeyWUNXOAZLHDEQRN-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.95
Rot. Bonds8

About 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione (PubChem CID 59235023) has the molecular formula C22H28F6N2O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione
PubChem CID59235023
Molecular FormulaC22H28F6N2O4
Molecular Weight498.46 g/mol
Exact Mass498.20
IUPAC Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione
SMILESCC(C)c1cc(OCCCCN2C(=O)N(C)C(C)(C)C2=O)ccc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H28F6N2O4/c1-13(2)15-12-14(8-9-16(15)20(33,21(23,24)25)22(26,27)28)34-11-7-6-10-30-17(31)19(3,4)29(5)18(30)32/h8-9,12-13,33H,6-7,10-11H2,1-5H3
InChIKeyWUNXOAZLHDEQRN-UHFFFAOYSA-N
XLogP4.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione (CID 59235023) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione is CC(C)c1cc(OCCCCN2C(=O)N(C)C(C)(C)C2=O)ccc1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione?
The InChIKey is WUNXOAZLHDEQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F6N2O4/c1-13(2)15-12-14(8-9-16(15)20(33,21(23,24)25)22(26,27)28)34-11-7-6-10-30-17(31)19(3,4)29(5)18(30)32/h8-9,12-13,33H,6-7,10-11H2,1-5H3.
What are the key properties of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione?
3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione has a molecular weight of 498.46 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-propan-2-ylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione is sourced from PubChem (CID 59235023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).