3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C27H27F9N2O4 — CID 24991785

IUPAC3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C27H27F9N2O4/c1-3-6-16-15-19(24(41,26(31,32)33)27(34,35)36)11-12-20(16)42-14-5-4-13-38-21(39)23(2,37-22(38)40)17-7-9-18(10-8-17)25(28,29)30/h7-12,15,41H,3-6,13-14H2,1-2H3,(H,37,40)
InChIKeyJAPREEGNPQOVJF-UHFFFAOYSA-N
MW614.51 g/mol
LogP6.60
Rot. Bonds10

About 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 24991785) has the molecular formula C27H27F9N2O4 and a molecular weight of 614.51 g/mol. Its IUPAC name is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
PubChem CID24991785
Molecular FormulaC27H27F9N2O4
Molecular Weight614.51 g/mol
Exact Mass614.18
IUPAC Name3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C27H27F9N2O4/c1-3-6-16-15-19(24(41,26(31,32)33)27(34,35)36)11-12-20(16)42-14-5-4-13-38-21(39)23(2,37-22(38)40)17-7-9-18(10-8-17)25(28,29)30/h7-12,15,41H,3-6,13-14H2,1-2H3,(H,37,40)
InChIKeyJAPREEGNPQOVJF-UHFFFAOYSA-N
XLogP6.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.51
LogP ≤ 56.60
H-Bond Donors ≤ 52
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]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 24991785) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-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]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is JAPREEGNPQOVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F9N2O4/c1-3-6-16-15-19(24(41,26(31,32)33)27(34,35)36)11-12-20(16)42-14-5-4-13-38-21(39)23(2,37-22(38)40)17-7-9-18(10-8-17)25(28,29)30/h7-12,15,41H,3-6,13-14H2,1-2H3,(H,37,40).
What are the key properties of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 614.51 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 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]-5-methyl-5-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 24991785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).