2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane

C10H17F2N — CID 155397661

IUPAC2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane
SMILESCC(C)C1C2CCN(CC2)C1(F)F
InChIInChI=1S/C10H17F2N/c1-7(2)9-8-3-5-13(6-4-8)10(9,11)12/h7-9H,3-6H2,1-2H3
InChIKeyRDCXEECYCKSHLV-UHFFFAOYSA-N
MW189.25 g/mol
LogP2.58
Rot. Bonds1

About 2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane

2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane (PubChem CID 155397661) has the molecular formula C10H17F2N and a molecular weight of 189.25 g/mol. Its IUPAC name is 2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane
PubChem CID155397661
Molecular FormulaC10H17F2N
Molecular Weight189.25 g/mol
Exact Mass189.13
IUPAC Name2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane
SMILESCC(C)C1C2CCN(CC2)C1(F)F
InChIInChI=1S/C10H17F2N/c1-7(2)9-8-3-5-13(6-4-8)10(9,11)12/h7-9H,3-6H2,1-2H3
InChIKeyRDCXEECYCKSHLV-UHFFFAOYSA-N
XLogP2.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane (CID 155397661) is 2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane is CC(C)C1C2CCN(CC2)C1(F)F.
What is the InChIKey of 2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane?
The InChIKey is RDCXEECYCKSHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N/c1-7(2)9-8-3-5-13(6-4-8)10(9,11)12/h7-9H,3-6H2,1-2H3.
What are the key properties of 2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane?
2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane has a molecular weight of 189.25 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-propan-2-yl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155397661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).