4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one

C13H15FN2O — CID 105494346

IUPAC4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one
SMILESNCC1C2CC(C2)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C13H15FN2O/c14-10-2-1-3-11(6-10)16-12(7-15)8-4-9(5-8)13(16)17/h1-3,6,8-9,12H,4-5,7,15H2
InChIKeyBCQMOBVHXFIKRR-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.53
Rot. Bonds2

About 4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one

4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 105494346) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID105494346
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one
SMILESNCC1C2CC(C2)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C13H15FN2O/c14-10-2-1-3-11(6-10)16-12(7-15)8-4-9(5-8)13(16)17/h1-3,6,8-9,12H,4-5,7,15H2
InChIKeyBCQMOBVHXFIKRR-UHFFFAOYSA-N
XLogP1.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one (CID 105494346) is 4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one is NCC1C2CC(C2)C(=O)N1c1cccc(F)c1.
What is the InChIKey of 4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is BCQMOBVHXFIKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-10-2-1-3-11(6-10)16-12(7-15)8-4-9(5-8)13(16)17/h1-3,6,8-9,12H,4-5,7,15H2.
What are the key properties of 4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one?
4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 234.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 105494346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).