(1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane

C14H26FN — CID 158471537

IUPAC(1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane
SMILESC[C@@H]1C[C@@]2(CCCCF)C[C@H]2N1C(C)(C)C
InChIInChI=1S/C14H26FN/c1-11-9-14(7-5-6-8-15)10-12(14)16(11)13(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12-,14+/m1/s1
InChIKeyXLVKLNQKMOZGPT-BZPMIXESSA-N
MW227.37 g/mol
LogP3.78
Rot. Bonds4

About (1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane

(1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane (PubChem CID 158471537) has the molecular formula C14H26FN and a molecular weight of 227.37 g/mol. Its IUPAC name is (1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane
PubChem CID158471537
Molecular FormulaC14H26FN
Molecular Weight227.37 g/mol
Exact Mass227.20
IUPAC Name(1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane
SMILESC[C@@H]1C[C@@]2(CCCCF)C[C@H]2N1C(C)(C)C
InChIInChI=1S/C14H26FN/c1-11-9-14(7-5-6-8-15)10-12(14)16(11)13(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12-,14+/m1/s1
InChIKeyXLVKLNQKMOZGPT-BZPMIXESSA-N
XLogP3.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane (CID 158471537) is (1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane is C[C@@H]1C[C@@]2(CCCCF)C[C@H]2N1C(C)(C)C.
What is the InChIKey of (1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
The InChIKey is XLVKLNQKMOZGPT-BZPMIXESSA-N. The full InChI is InChI=1S/C14H26FN/c1-11-9-14(7-5-6-8-15)10-12(14)16(11)13(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12-,14+/m1/s1.
What are the key properties of (1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane?
(1R,3R,5R)-2-tert-butyl-5-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane has a molecular weight of 227.37 g/mol, XLogP of 3.78, 4 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-(4-fluorobutyl)-3-methyl-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 158471537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).