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

C12H19F3N2O — CID 114247363

IUPAC4-(4-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESNCCC(N1CC2CC3CC2C1C3O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)9(1-2-16)17-5-7-3-6-4-8(7)10(17)11(6)18/h6-11,18H,1-5,16H2
InChIKeyKEUSIHXXIOMUOD-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.97
Rot. Bonds3

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

4-(4-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (PubChem CID 114247363) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 4-(4-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.

Molecular Properties

Compound Name4-(4-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
PubChem CID114247363
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name4-(4-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESNCCC(N1CC2CC3CC2C1C3O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)9(1-2-16)17-5-7-3-6-4-8(7)10(17)11(6)18/h6-11,18H,1-5,16H2
InChIKeyKEUSIHXXIOMUOD-UHFFFAOYSA-N
XLogP0.97
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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-(4-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The IUPAC name of 4-(4-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (CID 114247363) is 4-(4-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.
What is the SMILES notation for 4-(4-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The canonical SMILES for 4-(4-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is NCCC(N1CC2CC3CC2C1C3O)C(F)(F)F.
What is the InChIKey of 4-(4-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The InChIKey is KEUSIHXXIOMUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c13-12(14,15)9(1-2-16)17-5-7-3-6-4-8(7)10(17)11(6)18/h6-11,18H,1-5,16H2.
What are the key properties of 4-(4-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
4-(4-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, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,1,1-trifluorobutan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is sourced from PubChem (CID 114247363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).