4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol

C12H18F3NO — CID 114247670

IUPAC4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESOC1C2CC3CN(CCCC(F)(F)F)C1C3C2
InChIInChI=1S/C12H18F3NO/c13-12(14,15)2-1-3-16-6-8-4-7-5-9(8)10(16)11(7)17/h7-11,17H,1-6H2
InChIKeyYAQOETNNBFZSKD-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.03
Rot. Bonds3

About 4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol

4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (PubChem CID 114247670) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
PubChem CID114247670
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESOC1C2CC3CN(CCCC(F)(F)F)C1C3C2
InChIInChI=1S/C12H18F3NO/c13-12(14,15)2-1-3-16-6-8-4-7-5-9(8)10(16)11(7)17/h7-11,17H,1-6H2
InChIKeyYAQOETNNBFZSKD-UHFFFAOYSA-N
XLogP2.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The IUPAC name of 4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (CID 114247670) is 4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.
What is the SMILES notation for 4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The canonical SMILES for 4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is OC1C2CC3CN(CCCC(F)(F)F)C1C3C2.
What is the InChIKey of 4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The InChIKey is YAQOETNNBFZSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c13-12(14,15)2-1-3-16-6-8-4-7-5-9(8)10(16)11(7)17/h7-11,17H,1-6H2.
What are the key properties of 4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol has a molecular weight of 249.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutyl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is sourced from PubChem (CID 114247670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).