2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one

C17H21F12NO — CID 87592607

IUPAC2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one
SMILESCC(C(F)(F)F)C1(C(C)C(F)(F)F)CC(=O)CC(C(C)C(F)(F)F)(C(C)C(F)(F)F)N1
InChIInChI=1S/C17H21F12NO/c1-7(14(18,19)20)12(8(2)15(21,22)23)5-11(31)6-13(30-12,9(3)16(24,25)26)10(4)17(27,28)29/h7-10,30H,5-6H2,1-4H3
InChIKeyRIQXZQKTGNGCHR-UHFFFAOYSA-N
MW483.34 g/mol
LogP6.21
Rot. Bonds4

About 2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one

2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one (PubChem CID 87592607) has the molecular formula C17H21F12NO and a molecular weight of 483.34 g/mol. Its IUPAC name is 2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one.

Molecular Properties

Compound Name2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one
PubChem CID87592607
Molecular FormulaC17H21F12NO
Molecular Weight483.34 g/mol
Exact Mass483.14
IUPAC Name2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one
SMILESCC(C(F)(F)F)C1(C(C)C(F)(F)F)CC(=O)CC(C(C)C(F)(F)F)(C(C)C(F)(F)F)N1
InChIInChI=1S/C17H21F12NO/c1-7(14(18,19)20)12(8(2)15(21,22)23)5-11(31)6-13(30-12,9(3)16(24,25)26)10(4)17(27,28)29/h7-10,30H,5-6H2,1-4H3
InChIKeyRIQXZQKTGNGCHR-UHFFFAOYSA-N
XLogP6.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one?
The IUPAC name of 2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one (CID 87592607) is 2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one.
What is the SMILES notation for 2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one?
The canonical SMILES for 2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one is CC(C(F)(F)F)C1(C(C)C(F)(F)F)CC(=O)CC(C(C)C(F)(F)F)(C(C)C(F)(F)F)N1.
What is the InChIKey of 2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one?
The InChIKey is RIQXZQKTGNGCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F12NO/c1-7(14(18,19)20)12(8(2)15(21,22)23)5-11(31)6-13(30-12,9(3)16(24,25)26)10(4)17(27,28)29/h7-10,30H,5-6H2,1-4H3.
What are the key properties of 2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one?
2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one has a molecular weight of 483.34 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetrakis(1,1,1-trifluoropropan-2-yl)piperidin-4-one is sourced from PubChem (CID 87592607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).