6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one

C13H13F3N2O — CID 115009784

IUPAC6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESNCC1C2CN(c3ccc(C(F)(F)F)cc3)C(=O)C12
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)7-1-3-8(4-2-7)18-6-10-9(5-17)11(10)12(18)19/h1-4,9-11H,5-6,17H2
InChIKeyIYSRCAKEJWIAGK-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.87
Rot. Bonds2

About 6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one

6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 115009784) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID115009784
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESNCC1C2CN(c3ccc(C(F)(F)F)cc3)C(=O)C12
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)7-1-3-8(4-2-7)18-6-10-9(5-17)11(10)12(18)19/h1-4,9-11H,5-6,17H2
InChIKeyIYSRCAKEJWIAGK-UHFFFAOYSA-N
XLogP1.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one (CID 115009784) is 6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one is NCC1C2CN(c3ccc(C(F)(F)F)cc3)C(=O)C12.
What is the InChIKey of 6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is IYSRCAKEJWIAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)7-1-3-8(4-2-7)18-6-10-9(5-17)11(10)12(18)19/h1-4,9-11H,5-6,17H2.
What are the key properties of 6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one?
6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 270.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 115009784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).