3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione

C14H15FN2O2 — CID 103551370

IUPAC3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNCc1c(F)cccc1N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C14H15FN2O2/c15-11-2-1-3-12(10(11)7-16)17-13(18)8-4-5-9(6-8)14(17)19/h1-3,8-9H,4-7,16H2
InChIKeyHTXXXANUFVODSG-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.57
Rot. Bonds2

About 3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione

3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103551370) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103551370
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNCc1c(F)cccc1N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C14H15FN2O2/c15-11-2-1-3-12(10(11)7-16)17-13(18)8-4-5-9(6-8)14(17)19/h1-3,8-9H,4-7,16H2
InChIKeyHTXXXANUFVODSG-UHFFFAOYSA-N
XLogP1.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103551370) is 3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione is NCc1c(F)cccc1N1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is HTXXXANUFVODSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c15-11-2-1-3-12(10(11)7-16)17-13(18)8-4-5-9(6-8)14(17)19/h1-3,8-9H,4-7,16H2.
What are the key properties of 3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 262.28 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-3-fluorophenyl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103551370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).