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

C17H33F2N3 — CID 154670784

IUPAC1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine
SMILESCCCN1CCN(CCC2CCN(C(C)C)C(F)(F)C2)CC1
InChIInChI=1S/C17H33F2N3/c1-4-7-20-10-12-21(13-11-20)8-5-16-6-9-22(15(2)3)17(18,19)14-16/h15-16H,4-14H2,1-3H3
InChIKeyAIYNXQWUUPWMSF-UHFFFAOYSA-N
MW317.47 g/mol
LogP3.12
Rot. Bonds6

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

1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine (PubChem CID 154670784) has the molecular formula C17H33F2N3 and a molecular weight of 317.47 g/mol. Its IUPAC name is 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine.

Molecular Properties

Compound Name1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine
PubChem CID154670784
Molecular FormulaC17H33F2N3
Molecular Weight317.47 g/mol
Exact Mass317.26
IUPAC Name1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine
SMILESCCCN1CCN(CCC2CCN(C(C)C)C(F)(F)C2)CC1
InChIInChI=1S/C17H33F2N3/c1-4-7-20-10-12-21(13-11-20)8-5-16-6-9-22(15(2)3)17(18,19)14-16/h15-16H,4-14H2,1-3H3
InChIKeyAIYNXQWUUPWMSF-UHFFFAOYSA-N
XLogP3.12
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine?
The IUPAC name of 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine (CID 154670784) is 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine.
What is the SMILES notation for 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine?
The canonical SMILES for 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine is CCCN1CCN(CCC2CCN(C(C)C)C(F)(F)C2)CC1.
What is the InChIKey of 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine?
The InChIKey is AIYNXQWUUPWMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F2N3/c1-4-7-20-10-12-21(13-11-20)8-5-16-6-9-22(15(2)3)17(18,19)14-16/h15-16H,4-14H2,1-3H3.
What are the key properties of 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine?
1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine has a molecular weight of 317.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-propylpiperazine is sourced from PubChem (CID 154670784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).