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

C22H28F6N2O4 — CID 24991075

IUPAC3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N(C)C(C)(C)C1=O
InChIInChI=1S/C22H28F6N2O4/c1-5-8-14-13-15(20(33,21(23,24)25)22(26,27)28)9-10-16(14)34-12-7-6-11-30-17(31)19(2,3)29(4)18(30)32/h9-10,13,33H,5-8,11-12H2,1-4H3
InChIKeyDNINFVCYBLXEAC-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.78
Rot. Bonds9

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

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione (PubChem CID 24991075) 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)-2-propylphenoxy]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)-2-propylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione
PubChem CID24991075
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)-2-propylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N(C)C(C)(C)C1=O
InChIInChI=1S/C22H28F6N2O4/c1-5-8-14-13-15(20(33,21(23,24)25)22(26,27)28)9-10-16(14)34-12-7-6-11-30-17(31)19(2,3)29(4)18(30)32/h9-10,13,33H,5-8,11-12H2,1-4H3
InChIKeyDNINFVCYBLXEAC-UHFFFAOYSA-N
XLogP4.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.78
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)-2-propylphenoxy]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)-2-propylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione (CID 24991075) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]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)-2-propylphenoxy]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)-2-propylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N(C)C(C)(C)C1=O.
What is the InChIKey of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione?
The InChIKey is DNINFVCYBLXEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F6N2O4/c1-5-8-14-13-15(20(33,21(23,24)25)22(26,27)28)9-10-16(14)34-12-7-6-11-30-17(31)19(2,3)29(4)18(30)32/h9-10,13,33H,5-8,11-12H2,1-4H3.
What are the key properties of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione?
3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione has a molecular weight of 498.46 g/mol, XLogP of 4.78, 9 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)-2-propylphenoxy]butyl]-1,5,5-trimethylimidazolidine-2,4-dione is sourced from PubChem (CID 24991075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).