tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate

C16H18F3N3O5 — CID 66666041

IUPACtert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(c2cc([N+](=O)[O-])ccc2F)(C(F)F)COC1
InChIInChI=1S/C16H18F3N3O5/c1-15(2,3)27-14(23)20-12-7-26-8-16(21-12,13(18)19)10-6-9(22(24)25)4-5-11(10)17/h4-6,13H,7-8H2,1-3H3,(H,20,21,23)
InChIKeyZJQGLJMCUJSQFY-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate

tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate (PubChem CID 66666041) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate
PubChem CID66666041
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Nametert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(c2cc([N+](=O)[O-])ccc2F)(C(F)F)COC1
InChIInChI=1S/C16H18F3N3O5/c1-15(2,3)27-14(23)20-12-7-26-8-16(21-12,13(18)19)10-6-9(22(24)25)4-5-11(10)17/h4-6,13H,7-8H2,1-3H3,(H,20,21,23)
InChIKeyZJQGLJMCUJSQFY-UHFFFAOYSA-N
XLogP3.15
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate 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 tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate (CID 66666041) is tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate is CC(C)(C)OC(=O)NC1=NC(c2cc([N+](=O)[O-])ccc2F)(C(F)F)COC1.
What is the InChIKey of tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate?
The InChIKey is ZJQGLJMCUJSQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O5/c1-15(2,3)27-14(23)20-12-7-26-8-16(21-12,13(18)19)10-6-9(22(24)25)4-5-11(10)17/h4-6,13H,7-8H2,1-3H3,(H,20,21,23).
What are the key properties of tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate?
tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate has a molecular weight of 389.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(difluoromethyl)-5-(2-fluoro-5-nitrophenyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate is sourced from PubChem (CID 66666041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).