4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline

C27H30F2N2O — CID 14407114

IUPAC4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline
SMILESNc1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H30F2N2O/c28-23-6-2-20(3-7-23)27(21-4-8-24(29)9-5-21)22-14-17-31(18-15-22)16-1-19-32-26-12-10-25(30)11-13-26/h2-13,22,27H,1,14-19,30H2
InChIKeyLFEIQSMJVGSIIG-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.86
Rot. Bonds8

About 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline

4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline (PubChem CID 14407114) has the molecular formula C27H30F2N2O and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline.

Molecular Properties

Compound Name4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline
PubChem CID14407114
Molecular FormulaC27H30F2N2O
Molecular Weight436.55 g/mol
Exact Mass436.23
IUPAC Name4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline
SMILESNc1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H30F2N2O/c28-23-6-2-20(3-7-23)27(21-4-8-24(29)9-5-21)22-14-17-31(18-15-22)16-1-19-32-26-12-10-25(30)11-13-26/h2-13,22,27H,1,14-19,30H2
InChIKeyLFEIQSMJVGSIIG-UHFFFAOYSA-N
XLogP5.86
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline?
The IUPAC name of 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline (CID 14407114) is 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline.
What is the SMILES notation for 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline?
The canonical SMILES for 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline is Nc1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline?
The InChIKey is LFEIQSMJVGSIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O/c28-23-6-2-20(3-7-23)27(21-4-8-24(29)9-5-21)22-14-17-31(18-15-22)16-1-19-32-26-12-10-25(30)11-13-26/h2-13,22,27H,1,14-19,30H2.
What are the key properties of 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline?
4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline has a molecular weight of 436.55 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline is sourced from PubChem (CID 14407114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).