2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C14H15FN2O2 — CID 103979209

IUPAC2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESNCc1cc(N2C(=O)C3CCCC3C2=O)ccc1F
InChIInChI=1S/C14H15FN2O2/c15-12-5-4-9(6-8(12)7-16)17-13(18)10-2-1-3-11(10)14(17)19/h4-6,10-11H,1-3,7,16H2
InChIKeyMPQQJZVJJPXYCT-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.57
Rot. Bonds2

About 2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 103979209) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID103979209
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESNCc1cc(N2C(=O)C3CCCC3C2=O)ccc1F
InChIInChI=1S/C14H15FN2O2/c15-12-5-4-9(6-8(12)7-16)17-13(18)10-2-1-3-11(10)14(17)19/h4-6,10-11H,1-3,7,16H2
InChIKeyMPQQJZVJJPXYCT-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 2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 103979209) is 2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is NCc1cc(N2C(=O)C3CCCC3C2=O)ccc1F.
What is the InChIKey of 2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is MPQQJZVJJPXYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c15-12-5-4-9(6-8(12)7-16)17-13(18)10-2-1-3-11(10)14(17)19/h4-6,10-11H,1-3,7,16H2.
What are the key properties of 2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-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 2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 103979209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).