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

C15H18F14N2O — CID 130418397

IUPAC1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine
SMILESCC(OC(C)C(F)(C(F)N1CCN(C(F)(F)F)CC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C15H18F14N2O/c1-7(32-8(2)12(19,20)9(16)13(21,22)23)11(18,14(24,25)26)10(17)30-3-5-31(6-4-30)15(27,28)29/h7-10H,3-6H2,1-2H3
InChIKeyTWUVLEOUVYJQCV-UHFFFAOYSA-N
MW508.29 g/mol
LogP5.02
Rot. Bonds7

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

1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine (PubChem CID 130418397) has the molecular formula C15H18F14N2O and a molecular weight of 508.29 g/mol. Its IUPAC name is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine
PubChem CID130418397
Molecular FormulaC15H18F14N2O
Molecular Weight508.29 g/mol
Exact Mass508.12
IUPAC Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine
SMILESCC(OC(C)C(F)(C(F)N1CCN(C(F)(F)F)CC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C15H18F14N2O/c1-7(32-8(2)12(19,20)9(16)13(21,22)23)11(18,14(24,25)26)10(17)30-3-5-31(6-4-30)15(27,28)29/h7-10H,3-6H2,1-2H3
InChIKeyTWUVLEOUVYJQCV-UHFFFAOYSA-N
XLogP5.02
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.29
LogP ≤ 55.02
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-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine?
The IUPAC name of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine (CID 130418397) is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine.
What is the SMILES notation for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine?
The canonical SMILES for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine is CC(OC(C)C(F)(C(F)N1CCN(C(F)(F)F)CC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine?
The InChIKey is TWUVLEOUVYJQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F14N2O/c1-7(32-8(2)12(19,20)9(16)13(21,22)23)11(18,14(24,25)26)10(17)30-3-5-31(6-4-30)15(27,28)29/h7-10H,3-6H2,1-2H3.
What are the key properties of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine?
1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine has a molecular weight of 508.29 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine is sourced from PubChem (CID 130418397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).