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

C11H17F3N2O — CID 114247355

IUPAC4-(3-amino-1,1,1-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESNCC(N1CC2CC3CC2C1C3O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O/c12-11(13,14)8(3-15)16-4-6-1-5-2-7(6)9(16)10(5)17/h5-10,17H,1-4,15H2
InChIKeyQSSPMAZFOMCEQY-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.58
Rot. Bonds2

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

4-(3-amino-1,1,1-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (PubChem CID 114247355) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 4-(3-amino-1,1,1-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.

Molecular Properties

Compound Name4-(3-amino-1,1,1-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
PubChem CID114247355
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name4-(3-amino-1,1,1-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESNCC(N1CC2CC3CC2C1C3O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O/c12-11(13,14)8(3-15)16-4-6-1-5-2-7(6)9(16)10(5)17/h5-10,17H,1-4,15H2
InChIKeyQSSPMAZFOMCEQY-UHFFFAOYSA-N
XLogP0.58
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.58
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-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The IUPAC name of 4-(3-amino-1,1,1-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (CID 114247355) is 4-(3-amino-1,1,1-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.
What is the SMILES notation for 4-(3-amino-1,1,1-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The canonical SMILES for 4-(3-amino-1,1,1-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is NCC(N1CC2CC3CC2C1C3O)C(F)(F)F.
What is the InChIKey of 4-(3-amino-1,1,1-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The InChIKey is QSSPMAZFOMCEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c12-11(13,14)8(3-15)16-4-6-1-5-2-7(6)9(16)10(5)17/h5-10,17H,1-4,15H2.
What are the key properties of 4-(3-amino-1,1,1-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
4-(3-amino-1,1,1-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol has a molecular weight of 250.26 g/mol, XLogP of 0.58, 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-trifluoropropan-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is sourced from PubChem (CID 114247355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).