2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

C12H20F3N3O — CID 79812048

IUPAC2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCN1C2CCC1CN(C(=O)C(C)(N)C(F)(F)F)CC2
InChIInChI=1S/C12H20F3N3O/c1-11(16,12(13,14)15)10(19)18-6-5-8-3-4-9(7-18)17(8)2/h8-9H,3-7,16H2,1-2H3
InChIKeyHAKBZMAHROXBTH-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.96
Rot. Bonds1

About 2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (PubChem CID 79812048) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
PubChem CID79812048
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCN1C2CCC1CN(C(=O)C(C)(N)C(F)(F)F)CC2
InChIInChI=1S/C12H20F3N3O/c1-11(16,12(13,14)15)10(19)18-6-5-8-3-4-9(7-18)17(8)2/h8-9H,3-7,16H2,1-2H3
InChIKeyHAKBZMAHROXBTH-UHFFFAOYSA-N
XLogP0.96
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (CID 79812048) is 2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is CN1C2CCC1CN(C(=O)C(C)(N)C(F)(F)F)CC2.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The InChIKey is HAKBZMAHROXBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-11(16,12(13,14)15)10(19)18-6-5-8-3-4-9(7-18)17(8)2/h8-9H,3-7,16H2,1-2H3.
What are the key properties of 2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one has a molecular weight of 279.31 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 79812048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).