[2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid

C11H18F6NO3P — CID 140667519

IUPAC[2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid
SMILESCCC1(CC(F)(F)F)C(CC(F)(F)F)CCCN1P(=O)(O)O
InChIInChI=1S/C11H18F6NO3P/c1-2-9(7-11(15,16)17)8(6-10(12,13)14)4-3-5-18(9)22(19,20)21/h8H,2-7H2,1H3,(H2,19,20,21)
InChIKeyZPIGRKUOTHGSPX-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.84
Rot. Bonds4

About [2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid

[2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid (PubChem CID 140667519) has the molecular formula C11H18F6NO3P and a molecular weight of 357.23 g/mol. Its IUPAC name is [2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid.

Molecular Properties

Compound Name[2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid
PubChem CID140667519
Molecular FormulaC11H18F6NO3P
Molecular Weight357.23 g/mol
Exact Mass357.09
IUPAC Name[2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid
SMILESCCC1(CC(F)(F)F)C(CC(F)(F)F)CCCN1P(=O)(O)O
InChIInChI=1S/C11H18F6NO3P/c1-2-9(7-11(15,16)17)8(6-10(12,13)14)4-3-5-18(9)22(19,20)21/h8H,2-7H2,1H3,(H2,19,20,21)
InChIKeyZPIGRKUOTHGSPX-UHFFFAOYSA-N
XLogP3.84
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1,2-bis(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid
CID 87155145
[2-ethyl-1-(2,2,2-trifluoroethyl)cyclohexyl]-dioxido-oxo-λ5-phosphane
CID 154078614
(1,2-diethylcyclopentanecarbonyl)phosphonic acid
CID 57348632
[2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid
CID 140667522
1-ethyl-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane
CID 121274275
[2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid
CID 66796815
[(4-ethyl-4-methylcyclohexyl)-difluoromethyl]-fluorophosphinic acid
CID 23597222
(1,2-diethylcyclohexyl) dihydrogen phosphate
CID 67296189
bis(1,2-diethylcyclohexyl) hydrogen phosphate
CID 67296328
1-cyclopropyl-2-ethyl-2-pyrrolidin-1-ylbutan-1-one
CID 79067804
trans-(1R,2S)-1-methyl-2-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid
CID 178190667
[ethyl(2,2,2-trifluoroethyl)phosphoryl]cyclohexane
CID 66729730

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid?
The IUPAC name of [2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid (CID 140667519) is [2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid.
What is the SMILES notation for [2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid?
The canonical SMILES for [2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid is CCC1(CC(F)(F)F)C(CC(F)(F)F)CCCN1P(=O)(O)O.
What is the InChIKey of [2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid?
The InChIKey is ZPIGRKUOTHGSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F6NO3P/c1-2-9(7-11(15,16)17)8(6-10(12,13)14)4-3-5-18(9)22(19,20)21/h8H,2-7H2,1H3,(H2,19,20,21).
What are the key properties of [2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid?
[2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid has a molecular weight of 357.23 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid is sourced from PubChem (CID 140667519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).