1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine

C15H21F11N2O — CID 130418411

IUPAC1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(C)N1CCN(C(F)(F)F)CC1
InChIInChI=1S/C15H21F11N2O/c1-8(27-4-6-28(7-5-27)15(24,25)26)12(17,18)9(2)29-10(3)13(19,20)11(16)14(21,22)23/h8-11H,4-7H2,1-3H3
InChIKeyAJBFMNZNNMXYRF-UHFFFAOYSA-N
MW454.32 g/mol
LogP4.48
Rot. Bonds7

About 1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine

1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine (PubChem CID 130418411) has the molecular formula C15H21F11N2O and a molecular weight of 454.32 g/mol. Its IUPAC name is 1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine
PubChem CID130418411
Molecular FormulaC15H21F11N2O
Molecular Weight454.32 g/mol
Exact Mass454.15
IUPAC Name1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(C)N1CCN(C(F)(F)F)CC1
InChIInChI=1S/C15H21F11N2O/c1-8(27-4-6-28(7-5-27)15(24,25)26)12(17,18)9(2)29-10(3)13(19,20)11(16)14(21,22)23/h8-11H,4-7H2,1-3H3
InChIKeyAJBFMNZNNMXYRF-UHFFFAOYSA-N
XLogP4.48
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine?
The IUPAC name of 1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine (CID 130418411) is 1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine.
What is the SMILES notation for 1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine?
The canonical SMILES for 1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine is CC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(C)N1CCN(C(F)(F)F)CC1.
What is the InChIKey of 1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine?
The InChIKey is AJBFMNZNNMXYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F11N2O/c1-8(27-4-6-28(7-5-27)15(24,25)26)12(17,18)9(2)29-10(3)13(19,20)11(16)14(21,22)23/h8-11H,4-7H2,1-3H3.
What are the key properties of 1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine?
1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine has a molecular weight of 454.32 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine is sourced from PubChem (CID 130418411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).