1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine

C16H31F2N3 — CID 154671176

IUPAC1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine
SMILESCCN1CCN(CCC2CCN(C(C)C)CC2(F)F)CC1
InChIInChI=1S/C16H31F2N3/c1-4-19-9-11-20(12-10-19)7-5-15-6-8-21(14(2)3)13-16(15,17)18/h14-15H,4-13H2,1-3H3
InChIKeyWKIGJBAHUVAISY-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.38
Rot. Bonds5

About 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine

1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine (PubChem CID 154671176) has the molecular formula C16H31F2N3 and a molecular weight of 303.44 g/mol. Its IUPAC name is 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine
PubChem CID154671176
Molecular FormulaC16H31F2N3
Molecular Weight303.44 g/mol
Exact Mass303.25
IUPAC Name1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine
SMILESCCN1CCN(CCC2CCN(C(C)C)CC2(F)F)CC1
InChIInChI=1S/C16H31F2N3/c1-4-19-9-11-20(12-10-19)7-5-15-6-8-21(14(2)3)13-16(15,17)18/h14-15H,4-13H2,1-3H3
InChIKeyWKIGJBAHUVAISY-UHFFFAOYSA-N
XLogP2.38
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine?
The IUPAC name of 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine (CID 154671176) is 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine?
The canonical SMILES for 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine is CCN1CCN(CCC2CCN(C(C)C)CC2(F)F)CC1.
What is the InChIKey of 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine?
The InChIKey is WKIGJBAHUVAISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F2N3/c1-4-19-9-11-20(12-10-19)7-5-15-6-8-21(14(2)3)13-16(15,17)18/h14-15H,4-13H2,1-3H3.
What are the key properties of 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine?
1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine has a molecular weight of 303.44 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-ethylpiperazine is sourced from PubChem (CID 154671176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).