1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium

C10H20F2NO+ — CID 158593106

IUPAC1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium
SMILESC[N+]1(CCOCC(F)F)CCCCC1
InChIInChI=1S/C10H20F2NO/c1-13(5-3-2-4-6-13)7-8-14-9-10(11)12/h10H,2-9H2,1H3/q+1
InChIKeyPBUHBEHIXRXLKM-UHFFFAOYSA-N
MW208.27 g/mol
LogP1.90
Rot. Bonds5

About 1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium

1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium (PubChem CID 158593106) has the molecular formula C10H20F2NO+ and a molecular weight of 208.27 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium
PubChem CID158593106
Molecular FormulaC10H20F2NO+
Molecular Weight208.27 g/mol
Exact Mass208.15
IUPAC Name1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium
SMILESC[N+]1(CCOCC(F)F)CCCCC1
InChIInChI=1S/C10H20F2NO/c1-13(5-3-2-4-6-13)7-8-14-9-10(11)12/h10H,2-9H2,1H3/q+1
InChIKeyPBUHBEHIXRXLKM-UHFFFAOYSA-N
XLogP1.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-Butylmorpholine
CID 70499
1-(2-Methoxyethyl)-1-methylpiperidin-1-ium iodide
CID 16187399
4-Pentylmorpholine
CID 200930
4-Hexylmorpholine
CID 3614751
1-(2-Methoxyethyl)-1-methylpiperidin-1-ium
CID 3095445
4-Methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholin-4-ium
CID 101731127
4-(2,2-Difluoropropyl)morpholine
CID 91007241
4,4-Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)morpholin-4-ium
CID 138979986
(2S,6R)-4-(2,2-difluorotridecyl)-2,6-dimethylmorpholine
CID 168720246
4-Heptylmorpholine
CID 15561278
N-2-methoxyethylpiperidine
CID 22048494
1-(2-Ethoxyethyl)piperidine
CID 22622871

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium (CID 158593106) is 1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium is C[N+]1(CCOCC(F)F)CCCCC1.
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium?
The InChIKey is PBUHBEHIXRXLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F2NO/c1-13(5-3-2-4-6-13)7-8-14-9-10(11)12/h10H,2-9H2,1H3/q+1.
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium?
1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium has a molecular weight of 208.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)ethyl]-1-methylpiperidin-1-ium is sourced from PubChem (CID 158593106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).