2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol

C21H27FNO+ — CID 146189203

IUPAC2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol
SMILESC[N+]1(C)CCCCC1CC(c1ccccc1)c1ccc(F)cc1O
InChIInChI=1S/C21H26FNO/c1-23(2)13-7-6-10-18(23)15-20(16-8-4-3-5-9-16)19-12-11-17(22)14-21(19)24/h3-5,8-9,11-12,14,18,20H,6-7,10,13,15H2,1-2H3/p+1
InChIKeyWQHMFNNMXAQIRN-UHFFFAOYSA-O
MW328.45 g/mol
LogP4.68
Rot. Bonds4

About 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol

2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol (PubChem CID 146189203) has the molecular formula C21H27FNO+ and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol
PubChem CID146189203
Molecular FormulaC21H27FNO+
Molecular Weight328.45 g/mol
Exact Mass328.21
IUPAC Name2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol
SMILESC[N+]1(C)CCCCC1CC(c1ccccc1)c1ccc(F)cc1O
InChIInChI=1S/C21H26FNO/c1-23(2)13-7-6-10-18(23)15-20(16-8-4-3-5-9-16)19-12-11-17(22)14-21(19)24/h3-5,8-9,11-12,14,18,20H,6-7,10,13,15H2,1-2H3/p+1
InChIKeyWQHMFNNMXAQIRN-UHFFFAOYSA-O
XLogP4.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol?
The IUPAC name of 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol (CID 146189203) is 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol.
What is the SMILES notation for 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol?
The canonical SMILES for 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol is C[N+]1(C)CCCCC1CC(c1ccccc1)c1ccc(F)cc1O.
What is the InChIKey of 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol?
The InChIKey is WQHMFNNMXAQIRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26FNO/c1-23(2)13-7-6-10-18(23)15-20(16-8-4-3-5-9-16)19-12-11-17(22)14-21(19)24/h3-5,8-9,11-12,14,18,20H,6-7,10,13,15H2,1-2H3/p+1.
What are the key properties of 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol?
2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol has a molecular weight of 328.45 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phenylethyl]-5-fluorophenol is sourced from PubChem (CID 146189203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).