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

C28H31F2NO2 — CID 23036447

IUPACbis(4-fluorophenyl)-[1-[3-(3-methylphenoxy)propyl]piperidin-4-yl]methanol
SMILESCc1cccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H31F2NO2/c1-21-4-2-5-27(20-21)33-19-3-16-31-17-14-24(15-18-31)28(32,22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h2,4-13,20,24,32H,3,14-19H2,1H3
InChIKeyQNZQUCFYTQVEKG-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.69
Rot. Bonds8

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

bis(4-fluorophenyl)-[1-[3-(3-methylphenoxy)propyl]piperidin-4-yl]methanol (PubChem CID 23036447) has the molecular formula C28H31F2NO2 and a molecular weight of 451.56 g/mol. Its IUPAC name is bis(4-fluorophenyl)-[1-[3-(3-methylphenoxy)propyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Namebis(4-fluorophenyl)-[1-[3-(3-methylphenoxy)propyl]piperidin-4-yl]methanol
PubChem CID23036447
Molecular FormulaC28H31F2NO2
Molecular Weight451.56 g/mol
Exact Mass451.23
IUPAC Namebis(4-fluorophenyl)-[1-[3-(3-methylphenoxy)propyl]piperidin-4-yl]methanol
SMILESCc1cccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H31F2NO2/c1-21-4-2-5-27(20-21)33-19-3-16-31-17-14-24(15-18-31)28(32,22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h2,4-13,20,24,32H,3,14-19H2,1H3
InChIKeyQNZQUCFYTQVEKG-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-(3-methylphenoxy)propyl]piperidin-4-yl]methanol?
The IUPAC name of bis(4-fluorophenyl)-[1-[3-(3-methylphenoxy)propyl]piperidin-4-yl]methanol (CID 23036447) is bis(4-fluorophenyl)-[1-[3-(3-methylphenoxy)propyl]piperidin-4-yl]methanol.
What is the SMILES notation for bis(4-fluorophenyl)-[1-[3-(3-methylphenoxy)propyl]piperidin-4-yl]methanol?
The canonical SMILES for bis(4-fluorophenyl)-[1-[3-(3-methylphenoxy)propyl]piperidin-4-yl]methanol is Cc1cccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of bis(4-fluorophenyl)-[1-[3-(3-methylphenoxy)propyl]piperidin-4-yl]methanol?
The InChIKey is QNZQUCFYTQVEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2NO2/c1-21-4-2-5-27(20-21)33-19-3-16-31-17-14-24(15-18-31)28(32,22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h2,4-13,20,24,32H,3,14-19H2,1H3.
What are the key properties of bis(4-fluorophenyl)-[1-[3-(3-methylphenoxy)propyl]piperidin-4-yl]methanol?
bis(4-fluorophenyl)-[1-[3-(3-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-(3-methylphenoxy)propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 23036447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).