4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol

C12H19F3N2O — CID 114247358

IUPAC4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESCC(N)C(N1CC2CC3CC2C1C3O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O/c1-5(16)11(12(13,14)15)17-4-7-2-6-3-8(7)9(17)10(6)18/h5-11,18H,2-4,16H2,1H3
InChIKeyXLIGMILHLXWAHG-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.97
Rot. Bonds2

About 4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol

4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (PubChem CID 114247358) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.

Molecular Properties

Compound Name4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
PubChem CID114247358
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESCC(N)C(N1CC2CC3CC2C1C3O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O/c1-5(16)11(12(13,14)15)17-4-7-2-6-3-8(7)9(17)10(6)18/h5-11,18H,2-4,16H2,1H3
InChIKeyXLIGMILHLXWAHG-UHFFFAOYSA-N
XLogP0.97
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The IUPAC name of 4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (CID 114247358) is 4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.
What is the SMILES notation for 4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The canonical SMILES for 4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is CC(N)C(N1CC2CC3CC2C1C3O)C(F)(F)F.
What is the InChIKey of 4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The InChIKey is XLIGMILHLXWAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-5(16)11(12(13,14)15)17-4-7-2-6-3-8(7)9(17)10(6)18/h5-11,18H,2-4,16H2,1H3.
What are the key properties of 4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol has a molecular weight of 264.29 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is sourced from PubChem (CID 114247358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).