(1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane

C12H22FN — CID 176631948

IUPAC(1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane
SMILESC[C@@H]1C[C@@]2(CCF)C[C@H]2N1C(C)(C)C
InChIInChI=1S/C12H22FN/c1-9-7-12(5-6-13)8-10(12)14(9)11(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-,12+/m1/s1
InChIKeyYTYHNOAEJMKFPC-FOGDFJRCSA-N
MW199.31 g/mol
LogP3.00
Rot. Bonds2

About (1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane

(1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane (PubChem CID 176631948) has the molecular formula C12H22FN and a molecular weight of 199.31 g/mol. Its IUPAC name is (1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane
PubChem CID176631948
Molecular FormulaC12H22FN
Molecular Weight199.31 g/mol
Exact Mass199.17
IUPAC Name(1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane
SMILESC[C@@H]1C[C@@]2(CCF)C[C@H]2N1C(C)(C)C
InChIInChI=1S/C12H22FN/c1-9-7-12(5-6-13)8-10(12)14(9)11(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-,12+/m1/s1
InChIKeyYTYHNOAEJMKFPC-FOGDFJRCSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane (CID 176631948) is (1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane is C[C@@H]1C[C@@]2(CCF)C[C@H]2N1C(C)(C)C.
What is the InChIKey of (1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
The InChIKey is YTYHNOAEJMKFPC-FOGDFJRCSA-N. The full InChI is InChI=1S/C12H22FN/c1-9-7-12(5-6-13)8-10(12)14(9)11(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10-,12+/m1/s1.
What are the key properties of (1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
(1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane has a molecular weight of 199.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-2-tert-butyl-5-(2-fluoroethyl)-3-methyl-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 176631948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).