1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine

C13H14F14N2O — CID 130418364

IUPAC1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine
SMILESFC(C(F)(F)F)C(F)(F)COCC(F)(C(F)N1CCN(C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C13H14F14N2O/c14-7(11(19,20)21)10(17,18)6-30-5-9(16,12(22,23)24)8(15)28-1-3-29(4-2-28)13(25,26)27/h7-8H,1-6H2
InChIKeyUBUKITNGNRSKBK-UHFFFAOYSA-N
MW480.24 g/mol
LogP4.24
Rot. Bonds7

About 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine

1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine (PubChem CID 130418364) has the molecular formula C13H14F14N2O and a molecular weight of 480.24 g/mol. Its IUPAC name is 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine
PubChem CID130418364
Molecular FormulaC13H14F14N2O
Molecular Weight480.24 g/mol
Exact Mass480.09
IUPAC Name1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine
SMILESFC(C(F)(F)F)C(F)(F)COCC(F)(C(F)N1CCN(C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C13H14F14N2O/c14-7(11(19,20)21)10(17,18)6-30-5-9(16,12(22,23)24)8(15)28-1-3-29(4-2-28)13(25,26)27/h7-8H,1-6H2
InChIKeyUBUKITNGNRSKBK-UHFFFAOYSA-N
XLogP4.24
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.24
LogP ≤ 54.24
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-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine?
The IUPAC name of 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine (CID 130418364) is 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine.
What is the SMILES notation for 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine?
The canonical SMILES for 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine is FC(C(F)(F)F)C(F)(F)COCC(F)(C(F)N1CCN(C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine?
The InChIKey is UBUKITNGNRSKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F14N2O/c14-7(11(19,20)21)10(17,18)6-30-5-9(16,12(22,23)24)8(15)28-1-3-29(4-2-28)13(25,26)27/h7-8H,1-6H2.
What are the key properties of 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine?
1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine has a molecular weight of 480.24 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine is sourced from PubChem (CID 130418364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).