1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine

C13H15F3N2O2 — CID 129298241

IUPAC1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine
SMILESCONc1cc2c(cc1F)OC1(C2)CN(CC(F)F)C1
InChIInChI=1S/C13H15F3N2O2/c1-19-17-10-2-8-4-13(20-11(8)3-9(10)14)6-18(7-13)5-12(15)16/h2-3,12,17H,4-7H2,1H3
InChIKeyWBAPMFZRQVYRDR-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.05
Rot. Bonds4

About 1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine

1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine (PubChem CID 129298241) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine.

Molecular Properties

Compound Name1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine
PubChem CID129298241
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine
SMILESCONc1cc2c(cc1F)OC1(C2)CN(CC(F)F)C1
InChIInChI=1S/C13H15F3N2O2/c1-19-17-10-2-8-4-13(20-11(8)3-9(10)14)6-18(7-13)5-12(15)16/h2-3,12,17H,4-7H2,1H3
InChIKeyWBAPMFZRQVYRDR-UHFFFAOYSA-N
XLogP2.05
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine?
The IUPAC name of 1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine (CID 129298241) is 1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine.
What is the SMILES notation for 1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine?
The canonical SMILES for 1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine is CONc1cc2c(cc1F)OC1(C2)CN(CC(F)F)C1.
What is the InChIKey of 1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine?
The InChIKey is WBAPMFZRQVYRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-19-17-10-2-8-4-13(20-11(8)3-9(10)14)6-18(7-13)5-12(15)16/h2-3,12,17H,4-7H2,1H3.
What are the key properties of 1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine?
1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine has a molecular weight of 288.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,2-difluoroethyl)-6-fluoro-N-methoxyspiro[3H-1-benzofuran-2,3'-azetidine]-5-amine is sourced from PubChem (CID 129298241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).