N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline

C28H33F2N3 — CID 21693

IUPACN-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline
SMILESFc1ccc(C(CCCN2CCN(CCNc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2
InChIKeyITBCJAOQRBZXQE-UHFFFAOYSA-N
MW449.59 g/mol
LogP5.61
Rot. Bonds10

About N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline

N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline (PubChem CID 21693) has the molecular formula C28H33F2N3 and a molecular weight of 449.59 g/mol. Its IUPAC name is N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline.

Molecular Properties

Compound NameN-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline
PubChem CID21693
Molecular FormulaC28H33F2N3
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC NameN-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline
SMILESFc1ccc(C(CCCN2CCN(CCNc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2
InChIKeyITBCJAOQRBZXQE-UHFFFAOYSA-N
XLogP5.61
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline?
The IUPAC name of N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline (CID 21693) is N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline.
What is the SMILES notation for N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline?
The canonical SMILES for N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline is Fc1ccc(C(CCCN2CCN(CCNc3ccccc3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline?
The InChIKey is ITBCJAOQRBZXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2.
What are the key properties of N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline?
N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline has a molecular weight of 449.59 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl]aniline is sourced from PubChem (CID 21693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).