2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium

C8H16F2NO+ — CID 177321822

IUPAC2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium
SMILESCC1CCN(CC[OH2+])CC1(F)F
InChIInChI=1S/C8H15F2NO/c1-7-2-3-11(4-5-12)6-8(7,9)10/h7,12H,2-6H2,1H3/p+1
InChIKeyCNHWNVJTYDJIDL-UHFFFAOYSA-O
MW180.22 g/mol
LogP0.69
Rot. Bonds2

About 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium

2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium (PubChem CID 177321822) has the molecular formula C8H16F2NO+ and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium.

Molecular Properties

Compound Name2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium
PubChem CID177321822
Molecular FormulaC8H16F2NO+
Molecular Weight180.22 g/mol
Exact Mass180.12
IUPAC Name2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium
SMILESCC1CCN(CC[OH2+])CC1(F)F
InChIInChI=1S/C8H15F2NO/c1-7-2-3-11(4-5-12)6-8(7,9)10/h7,12H,2-6H2,1H3/p+1
InChIKeyCNHWNVJTYDJIDL-UHFFFAOYSA-O
XLogP0.69
TPSA26.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]methanol
CID 52274441
2-[4-[[Methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]piperidin-1-yl]ethanol
CID 53589102
1,1,1-Trifluoro-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 3416712
(2S)-1,1,1-trifluoro-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 1482207
2-(3-{[Methyl(3,3,3-trifluoropropyl)amino]methyl}piperidin-1-YL)ethanol
CID 56709394
(2S)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-2-ol
CID 103935231
2-(4-(Trifluoromethyl)piperidin-1-yl)ethan-1-ol
CID 17986194
2-(4-Tert-butyl-3-fluoropiperidin-1-yl)ethanol
CID 58530696
2,2,2-Trifluoro-1-(3-propan-2-ylpiperidin-1-yl)ethanol
CID 59252398
[1-(2,2-Difluoroethyl)piperidin-4-yl]methanol
CID 62020075
3-(4-Tert-butylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 63902263
[1-(3,3,3-Trifluoropropyl)piperidin-4-yl]methanol
CID 64567594

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium?
The IUPAC name of 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium (CID 177321822) is 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium.
What is the SMILES notation for 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium?
The canonical SMILES for 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium is CC1CCN(CC[OH2+])CC1(F)F.
What is the InChIKey of 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium?
The InChIKey is CNHWNVJTYDJIDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15F2NO/c1-7-2-3-11(4-5-12)6-8(7,9)10/h7,12H,2-6H2,1H3/p+1.
What are the key properties of 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium?
2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium has a molecular weight of 180.22 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoro-4-methylpiperidin-1-yl)ethyloxidanium is sourced from PubChem (CID 177321822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).