bis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol

C28H31F2NO2 — CID 23036434

IUPACbis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol
SMILESCc1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31F2NO2/c1-21-5-2-3-6-27(21)33-20-4-17-31-18-15-24(16-19-31)28(32,22-7-11-25(29)12-8-22)23-9-13-26(30)14-10-23/h2-3,5-14,24,32H,4,15-20H2,1H3
InChIKeyWKAYEVWSHHUQAD-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.69
Rot. Bonds8

About bis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol

bis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol (PubChem CID 23036434) has the molecular formula C28H31F2NO2 and a molecular weight of 451.56 g/mol. Its IUPAC name is bis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Namebis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol
PubChem CID23036434
Molecular FormulaC28H31F2NO2
Molecular Weight451.56 g/mol
Exact Mass451.23
IUPAC Namebis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol
SMILESCc1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31F2NO2/c1-21-5-2-3-6-27(21)33-20-4-17-31-18-15-24(16-19-31)28(32,22-7-11-25(29)12-8-22)23-9-13-26(30)14-10-23/h2-3,5-14,24,32H,4,15-20H2,1H3
InChIKeyWKAYEVWSHHUQAD-UHFFFAOYSA-N
XLogP5.69
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol?
The IUPAC name of bis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol (CID 23036434) is bis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol.
What is the SMILES notation for bis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol?
The canonical SMILES for bis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol is Cc1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of bis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol?
The InChIKey is WKAYEVWSHHUQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2NO2/c1-21-5-2-3-6-27(21)33-20-4-17-31-18-15-24(16-19-31)28(32,22-7-11-25(29)12-8-22)23-9-13-26(30)14-10-23/h2-3,5-14,24,32H,4,15-20H2,1H3.
What are the key properties of bis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol?
bis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol has a molecular weight of 451.56 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-[1-[3-(2-methylphenoxy)propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 23036434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).