(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium

C16H25FNO2+ — CID 2182374

IUPAC(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
SMILESC[C@H]1CCC[NH+](CCOCCOc2ccccc2F)C1
InChIInChI=1S/C16H24FNO2/c1-14-5-4-8-18(13-14)9-10-19-11-12-20-16-7-3-2-6-15(16)17/h2-3,6-7,14H,4-5,8-13H2,1H3/p+1/t14-/m0/s1
InChIKeyXBXOBEOHVSQKGU-AWEZNQCLSA-O
MW282.38 g/mol
LogP1.54
Rot. Bonds7

About (3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium

(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium (PubChem CID 2182374) has the molecular formula C16H25FNO2+ and a molecular weight of 282.38 g/mol. Its IUPAC name is (3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium.

Molecular Properties

Compound Name(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
PubChem CID2182374
Molecular FormulaC16H25FNO2+
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
SMILESC[C@H]1CCC[NH+](CCOCCOc2ccccc2F)C1
InChIInChI=1S/C16H24FNO2/c1-14-5-4-8-18(13-14)9-10-19-11-12-20-16-7-3-2-6-15(16)17/h2-3,6-7,14H,4-5,8-13H2,1H3/p+1/t14-/m0/s1
InChIKeyXBXOBEOHVSQKGU-AWEZNQCLSA-O
XLogP1.54
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178
(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2184510
1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone
CID 7379412
2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2182375
2-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7394484
(3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium
CID 7411201
1-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103413941
(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2183645
1-ethoxy-2-[2-[2-(2-fluorophenoxy)ethoxy]ethoxy]benzene
CID 2283298
3-methoxy-2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]benzaldehyde
CID 7394819
(3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium
CID 7410666

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium?
The IUPAC name of (3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium (CID 2182374) is (3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium.
What is the SMILES notation for (3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium?
The canonical SMILES for (3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium is C[C@H]1CCC[NH+](CCOCCOc2ccccc2F)C1.
What is the InChIKey of (3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium?
The InChIKey is XBXOBEOHVSQKGU-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H24FNO2/c1-14-5-4-8-18(13-14)9-10-19-11-12-20-16-7-3-2-6-15(16)17/h2-3,6-7,14H,4-5,8-13H2,1H3/p+1/t14-/m0/s1.
What are the key properties of (3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium?
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium has a molecular weight of 282.38 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium is sourced from PubChem (CID 2182374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).