1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride

C17H27ClFNO — CID 44655913

IUPAC1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride
SMILESCC1CC(C)C[NH+](CCCCOc2ccc(F)cc2)C1.[Cl-]
InChIInChI=1S/C17H26FNO.ClH/c1-14-11-15(2)13-19(12-14)9-3-4-10-20-17-7-5-16(18)6-8-17;/h5-8,14-15H,3-4,9-13H2,1-2H3;1H
InChIKeyXNJXKGXTLJXQPU-UHFFFAOYSA-N
MW315.86 g/mol
LogP-0.45
Rot. Bonds6

About 1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride

1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride (PubChem CID 44655913) has the molecular formula C17H27ClFNO and a molecular weight of 315.86 g/mol. Its IUPAC name is 1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride.

Molecular Properties

Compound Name1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride
PubChem CID44655913
Molecular FormulaC17H27ClFNO
Molecular Weight315.86 g/mol
Exact Mass315.18
IUPAC Name1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride
SMILESCC1CC(C)C[NH+](CCCCOc2ccc(F)cc2)C1.[Cl-]
InChIInChI=1S/C17H26FNO.ClH/c1-14-11-15(2)13-19(12-14)9-3-4-10-20-17-7-5-16(18)6-8-17;/h5-8,14-15H,3-4,9-13H2,1-2H3;1H
InChIKeyXNJXKGXTLJXQPU-UHFFFAOYSA-N
XLogP-0.45
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.86
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,6S)-4-[4-(4-fluorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2184520
1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone
CID 7380047
(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
CID 7410909
1-[5-(4-fluorophenoxy)pentyl]pyrrolidin-1-ium
CID 2248273
1-[6-(4-fluorophenoxy)hexyl]piperidin-1-ium
CID 2250689
(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2183281
(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
CID 2300295
(3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium
CID 2184740
(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
CID 7410808
1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446273
1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone
CID 7380320
1-[2-(4-fluorophenoxy)ethyl]piperazine-1,4-diium
CID 7263169

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride?
The IUPAC name of 1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride (CID 44655913) is 1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride.
What is the SMILES notation for 1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride?
The canonical SMILES for 1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride is CC1CC(C)C[NH+](CCCCOc2ccc(F)cc2)C1.[Cl-].
What is the InChIKey of 1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride?
The InChIKey is XNJXKGXTLJXQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO.ClH/c1-14-11-15(2)13-19(12-14)9-3-4-10-20-17-7-5-16(18)6-8-17;/h5-8,14-15H,3-4,9-13H2,1-2H3;1H.
What are the key properties of 1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride?
1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride has a molecular weight of 315.86 g/mol, XLogP of -0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride is sourced from PubChem (CID 44655913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).