(1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine

C9H17FN2 — CID 167161669

IUPAC(1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine
SMILESCN1[C@@H]2CC[C@H]1C(NCCF)C2
InChIInChI=1S/C9H17FN2/c1-12-7-2-3-9(12)8(6-7)11-5-4-10/h7-9,11H,2-6H2,1H3/t7-,8?,9+/m1/s1
InChIKeyFLLFGXCBJUIUNJ-NBXIYJJMSA-N
MW172.25 g/mol
LogP0.78
Rot. Bonds3

About (1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine

(1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine (PubChem CID 167161669) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is (1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine
PubChem CID167161669
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name(1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine
SMILESCN1[C@@H]2CC[C@H]1C(NCCF)C2
InChIInChI=1S/C9H17FN2/c1-12-7-2-3-9(12)8(6-7)11-5-4-10/h7-9,11H,2-6H2,1H3/t7-,8?,9+/m1/s1
InChIKeyFLLFGXCBJUIUNJ-NBXIYJJMSA-N
XLogP0.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 (1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine (CID 167161669) is (1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine is CN1[C@@H]2CC[C@H]1C(NCCF)C2.
What is the InChIKey of (1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine?
The InChIKey is FLLFGXCBJUIUNJ-NBXIYJJMSA-N. The full InChI is InChI=1S/C9H17FN2/c1-12-7-2-3-9(12)8(6-7)11-5-4-10/h7-9,11H,2-6H2,1H3/t7-,8?,9+/m1/s1.
What are the key properties of (1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine?
(1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine has a molecular weight of 172.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-(2-fluoroethyl)-7-methyl-7-azabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 167161669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).