1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine

C18H36FN3 — CID 131991598

IUPAC1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine
SMILESCN1CCN(C(C)(C)CCC(C)(C)N2CCC(F)CC2)CC1
InChIInChI=1S/C18H36FN3/c1-17(2,21-10-6-16(19)7-11-21)8-9-18(3,4)22-14-12-20(5)13-15-22/h16H,6-15H2,1-5H3
InChIKeyLIPHUIZWOOAYES-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.01
Rot. Bonds5

About 1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine

1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine (PubChem CID 131991598) has the molecular formula C18H36FN3 and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine
PubChem CID131991598
Molecular FormulaC18H36FN3
Molecular Weight313.51 g/mol
Exact Mass313.29
IUPAC Name1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine
SMILESCN1CCN(C(C)(C)CCC(C)(C)N2CCC(F)CC2)CC1
InChIInChI=1S/C18H36FN3/c1-17(2,21-10-6-16(19)7-11-21)8-9-18(3,4)22-14-12-20(5)13-15-22/h16H,6-15H2,1-5H3
InChIKeyLIPHUIZWOOAYES-UHFFFAOYSA-N
XLogP3.01
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine?
The IUPAC name of 1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine (CID 131991598) is 1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine?
The canonical SMILES for 1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine is CN1CCN(C(C)(C)CCC(C)(C)N2CCC(F)CC2)CC1.
What is the InChIKey of 1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine?
The InChIKey is LIPHUIZWOOAYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36FN3/c1-17(2,21-10-6-16(19)7-11-21)8-9-18(3,4)22-14-12-20(5)13-15-22/h16H,6-15H2,1-5H3.
What are the key properties of 1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine?
1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine has a molecular weight of 313.51 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]-4-methylpiperazine is sourced from PubChem (CID 131991598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).