2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium

C14H23FN2+2 — CID 6962735

IUPAC2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH2+]CCc2cccc(F)c2)CC1
InChIInChI=1S/C14H21FN2/c1-17-9-6-14(7-10-17)16-8-5-12-3-2-4-13(15)11-12/h2-4,11,14,16H,5-10H2,1H3/p+2
InChIKeyFSDLHKGPYCDJIS-UHFFFAOYSA-P
MW238.35 g/mol
LogP-0.39
Rot. Bonds4

About 2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium

2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium (PubChem CID 6962735) has the molecular formula C14H23FN2+2 and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium
PubChem CID6962735
Molecular FormulaC14H23FN2+2
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC Name2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH2+]CCc2cccc(F)c2)CC1
InChIInChI=1S/C14H21FN2/c1-17-9-6-14(7-10-17)16-8-5-12-3-2-4-13(15)11-12/h2-4,11,14,16H,5-10H2,1H3/p+2
InChIKeyFSDLHKGPYCDJIS-UHFFFAOYSA-P
XLogP-0.39
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

(3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 6940165
2-(3-fluorophenyl)ethyl-[(1S,2S)-2-methoxycyclohexyl]azanium
CID 6962801
N-[(1R)-1-cyclopropylethyl]-3-(3-fluorophenyl)-N-methylpropanamide
CID 51983037
2-(3-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]azanium
CID 2249443
1-[2-(3-fluorophenyl)ethyl]-1-methylhydrazine
CID 105433799
1-(3-cyclopentylpropyl)-3-fluorobenzene
CID 118922459
1-fluoro-3-[4-(4-methylcyclohexyl)butyl]benzene
CID 54167085
acetylene;1-butyl-3-fluorobenzene
CID 142913636
1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrolidine
CID 146164632
4-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]cyclohexan-1-one
CID 115240285
(2,4-dimethoxyphenyl)methyl-[2-(3-fluorophenyl)ethyl]azanium
CID 2063765
2-[cyclopropyl-[3-(3-fluorophenyl)propyl]amino]ethanol
CID 110008170

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of 2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium (CID 6962735) is 2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for 2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for 2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium is C[NH+]1CCC([NH2+]CCc2cccc(F)c2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The InChIKey is FSDLHKGPYCDJIS-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H21FN2/c1-17-9-6-14(7-10-17)16-8-5-12-3-2-4-13(15)11-12/h2-4,11,14,16H,5-10H2,1H3/p+2.
What are the key properties of 2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium?
2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium has a molecular weight of 238.35 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 6962735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).