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

C11H20FN — CID 176631938

IUPAC(1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane
SMILESC[C@@H]1C[C@]2(CF)C[C@@H]2N1C(C)(C)C
InChIInChI=1S/C11H20FN/c1-8-5-11(7-12)6-9(11)13(8)10(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9+,11-/m1/s1
InChIKeyGKJLOSQELTZFFB-WCABBAIRSA-N
MW185.29 g/mol
LogP2.61
Rot. Bonds1

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

(1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane (PubChem CID 176631938) has the molecular formula C11H20FN and a molecular weight of 185.29 g/mol. Its IUPAC name is (1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane
PubChem CID176631938
Molecular FormulaC11H20FN
Molecular Weight185.29 g/mol
Exact Mass185.16
IUPAC Name(1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane
SMILESC[C@@H]1C[C@]2(CF)C[C@@H]2N1C(C)(C)C
InChIInChI=1S/C11H20FN/c1-8-5-11(7-12)6-9(11)13(8)10(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9+,11-/m1/s1
InChIKeyGKJLOSQELTZFFB-WCABBAIRSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane (CID 176631938) is (1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane is C[C@@H]1C[C@]2(CF)C[C@@H]2N1C(C)(C)C.
What is the InChIKey of (1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
The InChIKey is GKJLOSQELTZFFB-WCABBAIRSA-N. The full InChI is InChI=1S/C11H20FN/c1-8-5-11(7-12)6-9(11)13(8)10(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9+,11-/m1/s1.
What are the key properties of (1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
(1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane has a molecular weight of 185.29 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-2-tert-butyl-5-(fluoromethyl)-3-methyl-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 176631938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).