(1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

C9H17FN2 — CID 171748228

IUPAC(1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1C[C@H]2C[C@H](F)[C@@H](C1)N2
InChIInChI=1S/C9H17FN2/c1-6(2)12-4-7-3-8(10)9(5-12)11-7/h6-9,11H,3-5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyXBQHJMGYIWRAKE-HRDYMLBCSA-N
MW172.25 g/mol
LogP0.78
Rot. Bonds1

About (1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

(1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 171748228) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is (1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
PubChem CID171748228
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name(1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1C[C@H]2C[C@H](F)[C@@H](C1)N2
InChIInChI=1S/C9H17FN2/c1-6(2)12-4-7-3-8(10)9(5-12)11-7/h6-9,11H,3-5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyXBQHJMGYIWRAKE-HRDYMLBCSA-N
XLogP0.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (CID 171748228) is (1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is CC(C)N1C[C@H]2C[C@H](F)[C@@H](C1)N2.
What is the InChIKey of (1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is XBQHJMGYIWRAKE-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H17FN2/c1-6(2)12-4-7-3-8(10)9(5-12)11-7/h6-9,11H,3-5H2,1-2H3/t7-,8+,9-/m1/s1.
What are the key properties of (1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
(1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 172.25 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 171748228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).