2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol

C13H22F3NO2 — CID 116536390

IUPAC2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol
SMILESCC(O)(CCCC(F)(F)F)C1(CN)CC2CCC1O2
InChIInChI=1S/C13H22F3NO2/c1-11(18,5-2-6-13(14,15)16)12(8-17)7-9-3-4-10(12)19-9/h9-10,18H,2-8,17H2,1H3
InChIKeyIZLMNHOTBDFEQU-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.37
Rot. Bonds5

About 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol

2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol (PubChem CID 116536390) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol.

Molecular Properties

Compound Name2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol
PubChem CID116536390
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol
SMILESCC(O)(CCCC(F)(F)F)C1(CN)CC2CCC1O2
InChIInChI=1S/C13H22F3NO2/c1-11(18,5-2-6-13(14,15)16)12(8-17)7-9-3-4-10(12)19-9/h9-10,18H,2-8,17H2,1H3
InChIKeyIZLMNHOTBDFEQU-UHFFFAOYSA-N
XLogP2.37
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol?
The IUPAC name of 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol (CID 116536390) is 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol.
What is the SMILES notation for 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol?
The canonical SMILES for 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol is CC(O)(CCCC(F)(F)F)C1(CN)CC2CCC1O2.
What is the InChIKey of 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol?
The InChIKey is IZLMNHOTBDFEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-11(18,5-2-6-13(14,15)16)12(8-17)7-9-3-4-10(12)19-9/h9-10,18H,2-8,17H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol?
2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol has a molecular weight of 281.32 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-6,6,6-trifluorohexan-2-ol is sourced from PubChem (CID 116536390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).