[5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid

C12H10F3N5O3 — CID 142717238

IUPAC[5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid
SMILES[N-]=[N+]=Nc1ccc(F)c(C2(C(F)F)COCC(NC(=O)O)=N2)c1
InChIInChI=1S/C12H10F3N5O3/c13-8-2-1-6(19-20-16)3-7(8)12(10(14)15)5-23-4-9(18-12)17-11(21)22/h1-3,10H,4-5H2,(H,17,18)(H,21,22)
InChIKeyYRBJDDPRSIIAKY-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.92
Rot. Bonds3

About [5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid

[5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid (PubChem CID 142717238) has the molecular formula C12H10F3N5O3 and a molecular weight of 329.24 g/mol. Its IUPAC name is [5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid
PubChem CID142717238
Molecular FormulaC12H10F3N5O3
Molecular Weight329.24 g/mol
Exact Mass329.07
IUPAC Name[5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid
SMILES[N-]=[N+]=Nc1ccc(F)c(C2(C(F)F)COCC(NC(=O)O)=N2)c1
InChIInChI=1S/C12H10F3N5O3/c13-8-2-1-6(19-20-16)3-7(8)12(10(14)15)5-23-4-9(18-12)17-11(21)22/h1-3,10H,4-5H2,(H,17,18)(H,21,22)
InChIKeyYRBJDDPRSIIAKY-UHFFFAOYSA-N
XLogP2.92
TPSA119.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid?
The IUPAC name of [5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid (CID 142717238) is [5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid.
What is the SMILES notation for [5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid?
The canonical SMILES for [5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid is [N-]=[N+]=Nc1ccc(F)c(C2(C(F)F)COCC(NC(=O)O)=N2)c1.
What is the InChIKey of [5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid?
The InChIKey is YRBJDDPRSIIAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O3/c13-8-2-1-6(19-20-16)3-7(8)12(10(14)15)5-23-4-9(18-12)17-11(21)22/h1-3,10H,4-5H2,(H,17,18)(H,21,22).
What are the key properties of [5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid?
[5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid has a molecular weight of 329.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-azido-2-fluorophenyl)-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamic acid is sourced from PubChem (CID 142717238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).