(1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine

C12H22F2N2O — CID 164821483

IUPAC(1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine
SMILESCC(C)N1[C@H]2CC[C@@H]1[C@H](N)[C@H](OCC(F)F)C2
InChIInChI=1S/C12H22F2N2O/c1-7(2)16-8-3-4-9(16)12(15)10(5-8)17-6-11(13)14/h7-12H,3-6,15H2,1-2H3/t8-,9+,10+,12-/m0/s1
InChIKeyRNIVHFOTMHAVRT-XNDJQWLSSA-N
MW248.32 g/mol
LogP1.61
Rot. Bonds4

About (1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine

(1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine (PubChem CID 164821483) has the molecular formula C12H22F2N2O and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine
PubChem CID164821483
Molecular FormulaC12H22F2N2O
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Name(1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine
SMILESCC(C)N1[C@H]2CC[C@@H]1[C@H](N)[C@H](OCC(F)F)C2
InChIInChI=1S/C12H22F2N2O/c1-7(2)16-8-3-4-9(16)12(15)10(5-8)17-6-11(13)14/h7-12H,3-6,15H2,1-2H3/t8-,9+,10+,12-/m0/s1
InChIKeyRNIVHFOTMHAVRT-XNDJQWLSSA-N
XLogP1.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine?
The IUPAC name of (1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine (CID 164821483) is (1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine.
What is the SMILES notation for (1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine?
The canonical SMILES for (1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine is CC(C)N1[C@H]2CC[C@@H]1[C@H](N)[C@H](OCC(F)F)C2.
What is the InChIKey of (1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine?
The InChIKey is RNIVHFOTMHAVRT-XNDJQWLSSA-N. The full InChI is InChI=1S/C12H22F2N2O/c1-7(2)16-8-3-4-9(16)12(15)10(5-8)17-6-11(13)14/h7-12H,3-6,15H2,1-2H3/t8-,9+,10+,12-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine?
(1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine has a molecular weight of 248.32 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-(2,2-difluoroethoxy)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-2-amine is sourced from PubChem (CID 164821483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).