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

C18H35F2N3 — CID 154671339

IUPAC1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(CCC2CCN(C(C)C)C(F)(F)C2)CC1
InChIInChI=1S/C18H35F2N3/c1-15(2)14-22-11-9-21(10-12-22)7-5-17-6-8-23(16(3)4)18(19,20)13-17/h15-17H,5-14H2,1-4H3
InChIKeyLSYRCPPCUZYBRU-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.36
Rot. Bonds6

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

1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine (PubChem CID 154671339) has the molecular formula C18H35F2N3 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine
PubChem CID154671339
Molecular FormulaC18H35F2N3
Molecular Weight331.50 g/mol
Exact Mass331.28
IUPAC Name1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(CCC2CCN(C(C)C)C(F)(F)C2)CC1
InChIInChI=1S/C18H35F2N3/c1-15(2)14-22-11-9-21(10-12-22)7-5-17-6-8-23(16(3)4)18(19,20)13-17/h15-17H,5-14H2,1-4H3
InChIKeyLSYRCPPCUZYBRU-UHFFFAOYSA-N
XLogP3.36
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.36
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-(2-methylpropyl)piperazine?
The IUPAC name of 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine (CID 154671339) is 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine?
The canonical SMILES for 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine is CC(C)CN1CCN(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-(2-methylpropyl)piperazine?
The InChIKey is LSYRCPPCUZYBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35F2N3/c1-15(2)14-22-11-9-21(10-12-22)7-5-17-6-8-23(16(3)4)18(19,20)13-17/h15-17H,5-14H2,1-4H3.
What are the key properties of 1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine?
1-[2-(2,2-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine has a molecular weight of 331.50 g/mol, XLogP of 3.36, 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-(2-methylpropyl)piperazine is sourced from PubChem (CID 154671339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).