2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C12H17FN2O2 — CID 162496725

IUPAC2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESNC/C(=C/F)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C12H17FN2O2/c13-5-8(6-14)7-15-11(16)9-3-1-2-4-10(9)12(15)17/h5,9-10H,1-4,6-7,14H2/b8-5-
InChIKeyYRTDUGSKTGTMLL-YVMONPNESA-N
MW240.28 g/mol
LogP0.97
Rot. Bonds3

About 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 162496725) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID162496725
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESNC/C(=C/F)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C12H17FN2O2/c13-5-8(6-14)7-15-11(16)9-3-1-2-4-10(9)12(15)17/h5,9-10H,1-4,6-7,14H2/b8-5-
InChIKeyYRTDUGSKTGTMLL-YVMONPNESA-N
XLogP0.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.97
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-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 162496725) is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is NC/C(=C/F)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is YRTDUGSKTGTMLL-YVMONPNESA-N. The full InChI is InChI=1S/C12H17FN2O2/c13-5-8(6-14)7-15-11(16)9-3-1-2-4-10(9)12(15)17/h5,9-10H,1-4,6-7,14H2/b8-5-.
What are the key properties of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 240.28 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 162496725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).