4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine

C31H37F2NO — CID 14407108

IUPAC4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine
SMILESCC(C)(C)c1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C31H37F2NO/c1-31(2,3)26-9-15-29(16-10-26)35-22-4-19-34-20-17-25(18-21-34)30(23-5-11-27(32)12-6-23)24-7-13-28(33)14-8-24/h5-16,25,30H,4,17-22H2,1-3H3
InChIKeyANPYHBQRFSDIPQ-UHFFFAOYSA-N
MW477.64 g/mol
LogP7.58
Rot. Bonds8

About 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine

4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine (PubChem CID 14407108) has the molecular formula C31H37F2NO and a molecular weight of 477.64 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine
PubChem CID14407108
Molecular FormulaC31H37F2NO
Molecular Weight477.64 g/mol
Exact Mass477.28
IUPAC Name4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine
SMILESCC(C)(C)c1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C31H37F2NO/c1-31(2,3)26-9-15-29(16-10-26)35-22-4-19-34-20-17-25(18-21-34)30(23-5-11-27(32)12-6-23)24-7-13-28(33)14-8-24/h5-16,25,30H,4,17-22H2,1-3H3
InChIKeyANPYHBQRFSDIPQ-UHFFFAOYSA-N
XLogP7.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.64
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine?
The IUPAC name of 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine (CID 14407108) is 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine?
The canonical SMILES for 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine is CC(C)(C)c1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine?
The InChIKey is ANPYHBQRFSDIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2NO/c1-31(2,3)26-9-15-29(16-10-26)35-22-4-19-34-20-17-25(18-21-34)30(23-5-11-27(32)12-6-23)24-7-13-28(33)14-8-24/h5-16,25,30H,4,17-22H2,1-3H3.
What are the key properties of 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine?
4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine has a molecular weight of 477.64 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine is sourced from PubChem (CID 14407108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).