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

C24H30F2N2O2 — CID 3052051

IUPAC2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H30F2N2O2/c1-19(29)30-18-17-28-15-13-27(14-16-28)12-2-3-24(20-4-8-22(25)9-5-20)21-6-10-23(26)11-7-21/h4-11,24H,2-3,12-18H2,1H3
InChIKeyXVHJZYYCEPLMQW-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.06
Rot. Bonds9

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

2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate (PubChem CID 3052051) has the molecular formula C24H30F2N2O2 and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate
PubChem CID3052051
Molecular FormulaC24H30F2N2O2
Molecular Weight416.51 g/mol
Exact Mass416.23
IUPAC Name2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H30F2N2O2/c1-19(29)30-18-17-28-15-13-27(14-16-28)12-2-3-24(20-4-8-22(25)9-5-20)21-6-10-23(26)11-7-21/h4-11,24H,2-3,12-18H2,1H3
InChIKeyXVHJZYYCEPLMQW-UHFFFAOYSA-N
XLogP4.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate (CID 3052051) is 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate?
The InChIKey is XVHJZYYCEPLMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O2/c1-19(29)30-18-17-28-15-13-27(14-16-28)12-2-3-24(20-4-8-22(25)9-5-20)21-6-10-23(26)11-7-21/h4-11,24H,2-3,12-18H2,1H3.
What are the key properties of 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate?
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate has a molecular weight of 416.51 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 3052051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).