1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine

C16H18F14N2O — CID 130427272

IUPAC1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine
SMILESFC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(C(F)N2CCN(C(F)(F)F)CC2)C(F)(F)F)O1
InChIInChI=1S/C16H18F14N2O/c17-10(14(22,23)24)13(20,21)9-3-1-2-8(33-9)12(19,15(25,26)27)11(18)31-4-6-32(7-5-31)16(28,29)30/h8-11H,1-7H2
InChIKeyASNHGLRXPRHMIL-UHFFFAOYSA-N
MW520.31 g/mol
LogP5.16
Rot. Bonds5

About 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine

1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine (PubChem CID 130427272) has the molecular formula C16H18F14N2O and a molecular weight of 520.31 g/mol. Its IUPAC name is 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine
PubChem CID130427272
Molecular FormulaC16H18F14N2O
Molecular Weight520.31 g/mol
Exact Mass520.12
IUPAC Name1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine
SMILESFC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(C(F)N2CCN(C(F)(F)F)CC2)C(F)(F)F)O1
InChIInChI=1S/C16H18F14N2O/c17-10(14(22,23)24)13(20,21)9-3-1-2-8(33-9)12(19,15(25,26)27)11(18)31-4-6-32(7-5-31)16(28,29)30/h8-11H,1-7H2
InChIKeyASNHGLRXPRHMIL-UHFFFAOYSA-N
XLogP5.16
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.31
LogP ≤ 55.16
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-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine?
The IUPAC name of 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine (CID 130427272) is 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine.
What is the SMILES notation for 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine?
The canonical SMILES for 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine is FC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(C(F)N2CCN(C(F)(F)F)CC2)C(F)(F)F)O1.
What is the InChIKey of 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine?
The InChIKey is ASNHGLRXPRHMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F14N2O/c17-10(14(22,23)24)13(20,21)9-3-1-2-8(33-9)12(19,15(25,26)27)11(18)31-4-6-32(7-5-31)16(28,29)30/h8-11H,1-7H2.
What are the key properties of 1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine?
1-[1,2,3,3,3-pentafluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine has a molecular weight of 520.31 g/mol, XLogP of 5.16, 5 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-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propyl]-4-(trifluoromethyl)piperazine is sourced from PubChem (CID 130427272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).