1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine

C12H23F2N3 — CID 170386962

IUPAC1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine
SMILESCCN1CCN(C2CCN(C)CC2(F)F)CC1
InChIInChI=1S/C12H23F2N3/c1-3-16-6-8-17(9-7-16)11-4-5-15(2)10-12(11,13)14/h11H,3-10H2,1-2H3
InChIKeyIMLQHKWPISDBHR-UHFFFAOYSA-N
MW247.33 g/mol
LogP0.96
Rot. Bonds2

About 1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine

1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine (PubChem CID 170386962) has the molecular formula C12H23F2N3 and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine.

Molecular Properties

Compound Name1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine
PubChem CID170386962
Molecular FormulaC12H23F2N3
Molecular Weight247.33 g/mol
Exact Mass247.19
IUPAC Name1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine
SMILESCCN1CCN(C2CCN(C)CC2(F)F)CC1
InChIInChI=1S/C12H23F2N3/c1-3-16-6-8-17(9-7-16)11-4-5-15(2)10-12(11,13)14/h11H,3-10H2,1-2H3
InChIKeyIMLQHKWPISDBHR-UHFFFAOYSA-N
XLogP0.96
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine?
The IUPAC name of 1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine (CID 170386962) is 1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine.
What is the SMILES notation for 1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine?
The canonical SMILES for 1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine is CCN1CCN(C2CCN(C)CC2(F)F)CC1.
What is the InChIKey of 1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine?
The InChIKey is IMLQHKWPISDBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N3/c1-3-16-6-8-17(9-7-16)11-4-5-15(2)10-12(11,13)14/h11H,3-10H2,1-2H3.
What are the key properties of 1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine?
1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine has a molecular weight of 247.33 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-1-methylpiperidin-4-yl)-4-ethylpiperazine is sourced from PubChem (CID 170386962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).