(3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole

C10H16F2N4 — CID 129497490

IUPAC(3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole
SMILES[N-]=[N+]=NCCN1C[C@@H]2CCCC(F)(F)[C@@H]2C1
InChIInChI=1S/C10H16F2N4/c11-10(12)3-1-2-8-6-16(7-9(8)10)5-4-14-15-13/h8-9H,1-7H2/t8-,9+/m0/s1
InChIKeyMTGXRLGQNYVOTL-DTWKUNHWSA-N
MW230.26 g/mol
LogP2.66
Rot. Bonds3

About (3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole

(3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole (PubChem CID 129497490) has the molecular formula C10H16F2N4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole
PubChem CID129497490
Molecular FormulaC10H16F2N4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole
SMILES[N-]=[N+]=NCCN1C[C@@H]2CCCC(F)(F)[C@@H]2C1
InChIInChI=1S/C10H16F2N4/c11-10(12)3-1-2-8-6-16(7-9(8)10)5-4-14-15-13/h8-9H,1-7H2/t8-,9+/m0/s1
InChIKeyMTGXRLGQNYVOTL-DTWKUNHWSA-N
XLogP2.66
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole?
The IUPAC name of (3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole (CID 129497490) is (3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole.
What is the SMILES notation for (3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole?
The canonical SMILES for (3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole is [N-]=[N+]=NCCN1C[C@@H]2CCCC(F)(F)[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole?
The InChIKey is MTGXRLGQNYVOTL-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H16F2N4/c11-10(12)3-1-2-8-6-16(7-9(8)10)5-4-14-15-13/h8-9H,1-7H2/t8-,9+/m0/s1.
What are the key properties of (3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole?
(3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole has a molecular weight of 230.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole is sourced from PubChem (CID 129497490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).