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

C19H22F6N2O4 — CID 59234865

IUPAC3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione
SMILESCN1C(=O)N(CCCCOc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C(=O)C1(C)C
InChIInChI=1S/C19H22F6N2O4/c1-16(2)14(28)27(15(29)26(16)3)10-4-5-11-31-13-8-6-12(7-9-13)17(30,18(20,21)22)19(23,24)25/h6-9,30H,4-5,10-11H2,1-3H3
InChIKeyZYNVRYHLVBMXOA-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.83
Rot. Bonds7

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

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione (PubChem CID 59234865) has the molecular formula C19H22F6N2O4 and a molecular weight of 456.38 g/mol. Its IUPAC name is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]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)phenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione
PubChem CID59234865
Molecular FormulaC19H22F6N2O4
Molecular Weight456.38 g/mol
Exact Mass456.15
IUPAC Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione
SMILESCN1C(=O)N(CCCCOc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C(=O)C1(C)C
InChIInChI=1S/C19H22F6N2O4/c1-16(2)14(28)27(15(29)26(16)3)10-4-5-11-31-13-8-6-12(7-9-13)17(30,18(20,21)22)19(23,24)25/h6-9,30H,4-5,10-11H2,1-3H3
InChIKeyZYNVRYHLVBMXOA-UHFFFAOYSA-N
XLogP3.83
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.83
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)phenoxy]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)phenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione (CID 59234865) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]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)phenoxy]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)phenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione is CN1C(=O)N(CCCCOc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C(=O)C1(C)C.
What is the InChIKey of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione?
The InChIKey is ZYNVRYHLVBMXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N2O4/c1-16(2)14(28)27(15(29)26(16)3)10-4-5-11-31-13-8-6-12(7-9-13)17(30,18(20,21)22)19(23,24)25/h6-9,30H,4-5,10-11H2,1-3H3.
What are the key properties of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione?
3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione has a molecular weight of 456.38 g/mol, XLogP of 3.83, 7 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)phenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione is sourced from PubChem (CID 59234865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).