2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine

C28H33F2N3 — CID 3037121

IUPAC2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine
SMILESNCCN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1c1ccccc1
InChIInChI=1S/C28H33F2N3/c29-25-12-8-22(9-13-25)27(23-10-14-26(30)15-11-23)7-4-17-32-19-20-33(18-16-31)28(21-32)24-5-2-1-3-6-24/h1-3,5-6,8-15,27-28H,4,7,16-21,31H2
InChIKeyHCJVVYIULOGNDH-UHFFFAOYSA-N
MW449.59 g/mol
LogP5.19
Rot. Bonds9

About 2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine

2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine (PubChem CID 3037121) has the molecular formula C28H33F2N3 and a molecular weight of 449.59 g/mol. Its IUPAC name is 2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine
PubChem CID3037121
Molecular FormulaC28H33F2N3
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine
SMILESNCCN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1c1ccccc1
InChIInChI=1S/C28H33F2N3/c29-25-12-8-22(9-13-25)27(23-10-14-26(30)15-11-23)7-4-17-32-19-20-33(18-16-31)28(21-32)24-5-2-1-3-6-24/h1-3,5-6,8-15,27-28H,4,7,16-21,31H2
InChIKeyHCJVVYIULOGNDH-UHFFFAOYSA-N
XLogP5.19
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine?
The IUPAC name of 2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine (CID 3037121) is 2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine is NCCN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1c1ccccc1.
What is the InChIKey of 2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine?
The InChIKey is HCJVVYIULOGNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3/c29-25-12-8-22(9-13-25)27(23-10-14-26(30)15-11-23)7-4-17-32-19-20-33(18-16-31)28(21-32)24-5-2-1-3-6-24/h1-3,5-6,8-15,27-28H,4,7,16-21,31H2.
What are the key properties of 2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine?
2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine has a molecular weight of 449.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,4-bis(4-fluorophenyl)butyl]-2-phenylpiperazin-1-yl]ethanamine is sourced from PubChem (CID 3037121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).