(1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine

C9H17FN2 — CID 163928186

IUPAC(1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine
SMILESCN1C[C@]2(N)C[C@H](CF)[C@]2(C)C1
InChIInChI=1S/C9H17FN2/c1-8-5-12(2)6-9(8,11)3-7(8)4-10/h7H,3-6,11H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyRGIKWMKWAWVUNF-HRDYMLBCSA-N
MW172.25 g/mol
LogP0.62
Rot. Bonds1

About (1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine

(1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine (PubChem CID 163928186) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is (1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine.

Molecular Properties

Compound Name(1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine
PubChem CID163928186
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name(1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine
SMILESCN1C[C@]2(N)C[C@H](CF)[C@]2(C)C1
InChIInChI=1S/C9H17FN2/c1-8-5-12(2)6-9(8,11)3-7(8)4-10/h7H,3-6,11H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyRGIKWMKWAWVUNF-HRDYMLBCSA-N
XLogP0.62
TPSA29.26 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 ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine?
The IUPAC name of (1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine (CID 163928186) is (1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine.
What is the SMILES notation for (1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine?
The canonical SMILES for (1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine is CN1C[C@]2(N)C[C@H](CF)[C@]2(C)C1.
What is the InChIKey of (1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine?
The InChIKey is RGIKWMKWAWVUNF-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H17FN2/c1-8-5-12(2)6-9(8,11)3-7(8)4-10/h7H,3-6,11H2,1-2H3/t7-,8+,9-/m1/s1.
What are the key properties of (1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine?
(1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine has a molecular weight of 172.25 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-6-(fluoromethyl)-3,5-dimethyl-3-azabicyclo[3.2.0]heptan-1-amine is sourced from PubChem (CID 163928186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).