1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one

C10H15F3N2O — CID 81482784

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C10H15F3N2O/c11-10(12,13)5-9(16)15-4-3-7-1-2-8(6-15)14-7/h7-8,14H,1-6H2
InChIKeyOCYLWLDJVOTFAA-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.29
Rot. Bonds1

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one (PubChem CID 81482784) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one
PubChem CID81482784
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C10H15F3N2O/c11-10(12,13)5-9(16)15-4-3-7-1-2-8(6-15)14-7/h7-8,14H,1-6H2
InChIKeyOCYLWLDJVOTFAA-UHFFFAOYSA-N
XLogP1.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one (CID 81482784) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one?
The InChIKey is OCYLWLDJVOTFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c11-10(12,13)5-9(16)15-4-3-7-1-2-8(6-15)14-7/h7-8,14H,1-6H2.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one has a molecular weight of 236.24 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 81482784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).