[2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid

C13H22F6NO3P — CID 140667522

IUPAC[2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid
SMILESCC1(C)CC(CC(F)(F)F)(CC(F)(F)F)CC(C)(C)N1P(=O)(O)O
InChIInChI=1S/C13H22F6NO3P/c1-9(2)5-11(7-12(14,15)16,8-13(17,18)19)6-10(3,4)20(9)24(21,22)23/h5-8H2,1-4H3,(H2,21,22,23)
InChIKeySGYJSFSYDLZXEX-UHFFFAOYSA-N
MW385.29 g/mol
LogP4.62
Rot. Bonds3

About [2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid

[2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid (PubChem CID 140667522) has the molecular formula C13H22F6NO3P and a molecular weight of 385.29 g/mol. Its IUPAC name is [2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid.

Molecular Properties

Compound Name[2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid
PubChem CID140667522
Molecular FormulaC13H22F6NO3P
Molecular Weight385.29 g/mol
Exact Mass385.12
IUPAC Name[2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid
SMILESCC1(C)CC(CC(F)(F)F)(CC(F)(F)F)CC(C)(C)N1P(=O)(O)O
InChIInChI=1S/C13H22F6NO3P/c1-9(2)5-11(7-12(14,15)16,8-13(17,18)19)6-10(3,4)20(9)24(21,22)23/h5-8H2,1-4H3,(H2,21,22,23)
InChIKeySGYJSFSYDLZXEX-UHFFFAOYSA-N
XLogP4.62
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid?
The IUPAC name of [2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid (CID 140667522) is [2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid.
What is the SMILES notation for [2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid?
The canonical SMILES for [2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid is CC1(C)CC(CC(F)(F)F)(CC(F)(F)F)CC(C)(C)N1P(=O)(O)O.
What is the InChIKey of [2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid?
The InChIKey is SGYJSFSYDLZXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F6NO3P/c1-9(2)5-11(7-12(14,15)16,8-13(17,18)19)6-10(3,4)20(9)24(21,22)23/h5-8H2,1-4H3,(H2,21,22,23).
What are the key properties of [2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid?
[2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid has a molecular weight of 385.29 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid is sourced from PubChem (CID 140667522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).