2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine

C15H20F12N2O2 — CID 139932761

IUPAC2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine
SMILESCCC(C(C)OC(F)(F)F)N1C(F)(F)N(C(CC)C(C)OC(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C15H20F12N2O2/c1-5-9(7(3)30-13(20,21)22)28-11(16,17)12(18,19)29(15(28,26)27)10(6-2)8(4)31-14(23,24)25/h7-10H,5-6H2,1-4H3
InChIKeyXBNYVSXZTLVJCE-UHFFFAOYSA-N
MW488.31 g/mol
LogP5.75
Rot. Bonds8

About 2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine

2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine (PubChem CID 139932761) has the molecular formula C15H20F12N2O2 and a molecular weight of 488.31 g/mol. Its IUPAC name is 2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine.

Molecular Properties

Compound Name2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine
PubChem CID139932761
Molecular FormulaC15H20F12N2O2
Molecular Weight488.31 g/mol
Exact Mass488.13
IUPAC Name2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine
SMILESCCC(C(C)OC(F)(F)F)N1C(F)(F)N(C(CC)C(C)OC(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C15H20F12N2O2/c1-5-9(7(3)30-13(20,21)22)28-11(16,17)12(18,19)29(15(28,26)27)10(6-2)8(4)31-14(23,24)25/h7-10H,5-6H2,1-4H3
InChIKeyXBNYVSXZTLVJCE-UHFFFAOYSA-N
XLogP5.75
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.31
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine?
The IUPAC name of 2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine (CID 139932761) is 2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine.
What is the SMILES notation for 2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine?
The canonical SMILES for 2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine is CCC(C(C)OC(F)(F)F)N1C(F)(F)N(C(CC)C(C)OC(F)(F)F)C(F)(F)C1(F)F.
What is the InChIKey of 2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine?
The InChIKey is XBNYVSXZTLVJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F12N2O2/c1-5-9(7(3)30-13(20,21)22)28-11(16,17)12(18,19)29(15(28,26)27)10(6-2)8(4)31-14(23,24)25/h7-10H,5-6H2,1-4H3.
What are the key properties of 2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine?
2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine has a molecular weight of 488.31 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,5,5-hexafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidine is sourced from PubChem (CID 139932761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).