6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane

C15H22FN — CID 142422278

IUPAC6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane
SMILESC=C/C(F)=C\C(=C)N1CC2C(C1)C2C(C)(C)C
InChIInChI=1S/C15H22FN/c1-6-11(16)7-10(2)17-8-12-13(9-17)14(12)15(3,4)5/h6-7,12-14H,1-2,8-9H2,3-5H3/b11-7+
InChIKeyUEITYACHOIEISS-YRNVUSSQSA-N
MW235.35 g/mol
LogP3.76
Rot. Bonds3

About 6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane

6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 142422278) has the molecular formula C15H22FN and a molecular weight of 235.35 g/mol. Its IUPAC name is 6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID142422278
Molecular FormulaC15H22FN
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC Name6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane
SMILESC=C/C(F)=C\C(=C)N1CC2C(C1)C2C(C)(C)C
InChIInChI=1S/C15H22FN/c1-6-11(16)7-10(2)17-8-12-13(9-17)14(12)15(3,4)5/h6-7,12-14H,1-2,8-9H2,3-5H3/b11-7+
InChIKeyUEITYACHOIEISS-YRNVUSSQSA-N
XLogP3.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane (CID 142422278) is 6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane is C=C/C(F)=C\C(=C)N1CC2C(C1)C2C(C)(C)C.
What is the InChIKey of 6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is UEITYACHOIEISS-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H22FN/c1-6-11(16)7-10(2)17-8-12-13(9-17)14(12)15(3,4)5/h6-7,12-14H,1-2,8-9H2,3-5H3/b11-7+.
What are the key properties of 6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane?
6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 235.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[(3E)-4-fluorohexa-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 142422278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).