5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine

C12H14F3N3O — CID 67979131

IUPAC5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESNC1=NC(c2cc(N)ccc2F)(C(F)F)CCOC1
InChIInChI=1S/C12H14F3N3O/c13-9-2-1-7(16)5-8(9)12(11(14)15)3-4-19-6-10(17)18-12/h1-2,5,11H,3-4,6,16H2,(H2,17,18)
InChIKeyLBJAOFMSRTYDNO-UHFFFAOYSA-N
MW273.26 g/mol
LogP1.65
Rot. Bonds2

About 5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine

5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine (PubChem CID 67979131) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine
PubChem CID67979131
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine
SMILESNC1=NC(c2cc(N)ccc2F)(C(F)F)CCOC1
InChIInChI=1S/C12H14F3N3O/c13-9-2-1-7(16)5-8(9)12(11(14)15)3-4-19-6-10(17)18-12/h1-2,5,11H,3-4,6,16H2,(H2,17,18)
InChIKeyLBJAOFMSRTYDNO-UHFFFAOYSA-N
XLogP1.65
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine 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 5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The IUPAC name of 5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine (CID 67979131) is 5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for 5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The canonical SMILES for 5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine is NC1=NC(c2cc(N)ccc2F)(C(F)F)CCOC1.
What is the InChIKey of 5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine?
The InChIKey is LBJAOFMSRTYDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c13-9-2-1-7(16)5-8(9)12(11(14)15)3-4-19-6-10(17)18-12/h1-2,5,11H,3-4,6,16H2,(H2,17,18).
What are the key properties of 5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine?
5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine has a molecular weight of 273.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 67979131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).