2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one

C13H17F2NO3 — CID 163417473

IUPAC2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)C(F)(F)OC2C=CC(C)=CC21
InChIInChI=1S/C13H17F2NO3/c1-9-4-5-11-10(8-9)16(6-3-7-18-2)12(17)13(14,15)19-11/h4-5,8,10-11H,3,6-7H2,1-2H3
InChIKeyAFQUTCYYQMDNNN-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.73
Rot. Bonds4

About 2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one

2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one (PubChem CID 163417473) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one
PubChem CID163417473
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)C(F)(F)OC2C=CC(C)=CC21
InChIInChI=1S/C13H17F2NO3/c1-9-4-5-11-10(8-9)16(6-3-7-18-2)12(17)13(14,15)19-11/h4-5,8,10-11H,3,6-7H2,1-2H3
InChIKeyAFQUTCYYQMDNNN-UHFFFAOYSA-N
XLogP1.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one 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 2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one (CID 163417473) is 2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one is COCCCN1C(=O)C(F)(F)OC2C=CC(C)=CC21.
What is the InChIKey of 2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one?
The InChIKey is AFQUTCYYQMDNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-9-4-5-11-10(8-9)16(6-3-7-18-2)12(17)13(14,15)19-11/h4-5,8,10-11H,3,6-7H2,1-2H3.
What are the key properties of 2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one?
2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one has a molecular weight of 273.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one is sourced from PubChem (CID 163417473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).