(1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol

C8H13F2NO — CID 167864082

IUPAC(1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol
SMILESO[C@@H]1C[C@@H]2C[C@H]1N(CC(F)F)C2
InChIInChI=1S/C8H13F2NO/c9-8(10)4-11-3-5-1-6(11)7(12)2-5/h5-8,12H,1-4H2/t5-,6+,7+/m0/s1
InChIKeyKAUWLQIFTDHURD-RRKCRQDMSA-N
MW177.19 g/mol
LogP0.71
Rot. Bonds2

About (1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol

(1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol (PubChem CID 167864082) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is (1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol.

Molecular Properties

Compound Name(1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol
PubChem CID167864082
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name(1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol
SMILESO[C@@H]1C[C@@H]2C[C@H]1N(CC(F)F)C2
InChIInChI=1S/C8H13F2NO/c9-8(10)4-11-3-5-1-6(11)7(12)2-5/h5-8,12H,1-4H2/t5-,6+,7+/m0/s1
InChIKeyKAUWLQIFTDHURD-RRKCRQDMSA-N
XLogP0.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol?
The IUPAC name of (1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol (CID 167864082) is (1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol.
What is the SMILES notation for (1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol?
The canonical SMILES for (1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol is O[C@@H]1C[C@@H]2C[C@H]1N(CC(F)F)C2.
What is the InChIKey of (1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol?
The InChIKey is KAUWLQIFTDHURD-RRKCRQDMSA-N. The full InChI is InChI=1S/C8H13F2NO/c9-8(10)4-11-3-5-1-6(11)7(12)2-5/h5-8,12H,1-4H2/t5-,6+,7+/m0/s1.
What are the key properties of (1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol?
(1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol has a molecular weight of 177.19 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R)-2-(2,2-difluoroethyl)-2-azabicyclo[2.2.1]heptan-6-ol is sourced from PubChem (CID 167864082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).