4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine

C20H35FN2 — CID 175937457

IUPAC4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine
SMILESCCCN1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1CF
InChIInChI=1S/C20H35FN2/c1-2-4-23-7-6-22(15-19(23)14-21)5-3-20-11-16-8-17(12-20)10-18(9-16)13-20/h16-19H,2-15H2,1H3
InChIKeyLOYVPEHUVVCZCZ-UHFFFAOYSA-N
MW322.51 g/mol
LogP3.96
Rot. Bonds6

About 4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine

4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine (PubChem CID 175937457) has the molecular formula C20H35FN2 and a molecular weight of 322.51 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine.

Molecular Properties

Compound Name4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine
PubChem CID175937457
Molecular FormulaC20H35FN2
Molecular Weight322.51 g/mol
Exact Mass322.28
IUPAC Name4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine
SMILESCCCN1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1CF
InChIInChI=1S/C20H35FN2/c1-2-4-23-7-6-22(15-19(23)14-21)5-3-20-11-16-8-17(12-20)10-18(9-16)13-20/h16-19H,2-15H2,1H3
InChIKeyLOYVPEHUVVCZCZ-UHFFFAOYSA-N
XLogP3.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine?
The IUPAC name of 4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine (CID 175937457) is 4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine.
What is the SMILES notation for 4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine?
The canonical SMILES for 4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine is CCCN1CCN(CCC23CC4CC(CC(C4)C2)C3)CC1CF.
What is the InChIKey of 4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine?
The InChIKey is LOYVPEHUVVCZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35FN2/c1-2-4-23-7-6-22(15-19(23)14-21)5-3-20-11-16-8-17(12-20)10-18(9-16)13-20/h16-19H,2-15H2,1H3.
What are the key properties of 4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine?
4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine has a molecular weight of 322.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyl)ethyl]-2-(fluoromethyl)-1-propylpiperazine is sourced from PubChem (CID 175937457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).