(1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane

C13H20F3N — CID 177148486

IUPAC(1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane
SMILESC=C(C)CC1[C@H]2CN(CCCC(F)(F)F)C[C@@H]12
InChIInChI=1S/C13H20F3N/c1-9(2)6-10-11-7-17(8-12(10)11)5-3-4-13(14,15)16/h10-12H,1,3-8H2,2H3/t10?,11-,12+
InChIKeyQYMZFLKBBRAAMC-YOGCLGLASA-N
MW247.30 g/mol
LogP3.47
Rot. Bonds5

About (1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane

(1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 177148486) has the molecular formula C13H20F3N and a molecular weight of 247.30 g/mol. Its IUPAC name is (1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane
PubChem CID177148486
Molecular FormulaC13H20F3N
Molecular Weight247.30 g/mol
Exact Mass247.15
IUPAC Name(1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane
SMILESC=C(C)CC1[C@H]2CN(CCCC(F)(F)F)C[C@@H]12
InChIInChI=1S/C13H20F3N/c1-9(2)6-10-11-7-17(8-12(10)11)5-3-4-13(14,15)16/h10-12H,1,3-8H2,2H3/t10?,11-,12+
InChIKeyQYMZFLKBBRAAMC-YOGCLGLASA-N
XLogP3.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane (CID 177148486) is (1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane is C=C(C)CC1[C@H]2CN(CCCC(F)(F)F)C[C@@H]12.
What is the InChIKey of (1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is QYMZFLKBBRAAMC-YOGCLGLASA-N. The full InChI is InChI=1S/C13H20F3N/c1-9(2)6-10-11-7-17(8-12(10)11)5-3-4-13(14,15)16/h10-12H,1,3-8H2,2H3/t10?,11-,12+.
What are the key properties of (1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane?
(1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 247.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(2-methylprop-2-enyl)-3-(4,4,4-trifluorobutyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 177148486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).