2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline

C13H16F2N2O — CID 113325242

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline
SMILESNc1c(F)cc(F)cc1N1CCOC2CCCC21
InChIInChI=1S/C13H16F2N2O/c14-8-6-9(15)13(16)11(7-8)17-4-5-18-12-3-1-2-10(12)17/h6-7,10,12H,1-5,16H2
InChIKeyABFZXYFDLFZPMT-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.30
Rot. Bonds1

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline (PubChem CID 113325242) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline
PubChem CID113325242
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline
SMILESNc1c(F)cc(F)cc1N1CCOC2CCCC21
InChIInChI=1S/C13H16F2N2O/c14-8-6-9(15)13(16)11(7-8)17-4-5-18-12-3-1-2-10(12)17/h6-7,10,12H,1-5,16H2
InChIKeyABFZXYFDLFZPMT-UHFFFAOYSA-N
XLogP2.30
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline (CID 113325242) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline is Nc1c(F)cc(F)cc1N1CCOC2CCCC21.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline?
The InChIKey is ABFZXYFDLFZPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c14-8-6-9(15)13(16)11(7-8)17-4-5-18-12-3-1-2-10(12)17/h6-7,10,12H,1-5,16H2.
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline has a molecular weight of 254.28 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline is sourced from PubChem (CID 113325242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).