(6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine

C14H13F3N4O4 — CID 25232906

IUPAC(6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C14H13F3N4O4/c15-14(16,17)25-11-3-1-9(2-4-11)5-18-10-6-20-7-12(21(22)23)19-13(20)24-8-10/h1-4,7,10,18H,5-6,8H2/t10-/m0/s1
InChIKeyOWKPAFONRAJFPD-JTQLQIEISA-N
MW358.28 g/mol
LogP2.24
Rot. Bonds5

About (6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine

(6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 25232906) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.28 g/mol. Its IUPAC name is (6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID25232906
Molecular FormulaC14H13F3N4O4
Molecular Weight358.28 g/mol
Exact Mass358.09
IUPAC Name(6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C14H13F3N4O4/c15-14(16,17)25-11-3-1-9(2-4-11)5-18-10-6-20-7-12(21(22)23)19-13(20)24-8-10/h1-4,7,10,18H,5-6,8H2/t10-/m0/s1
InChIKeyOWKPAFONRAJFPD-JTQLQIEISA-N
XLogP2.24
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 25232906) is (6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for (6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of (6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is OWKPAFONRAJFPD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13F3N4O4/c15-14(16,17)25-11-3-1-9(2-4-11)5-18-10-6-20-7-12(21(22)23)19-13(20)24-8-10/h1-4,7,10,18H,5-6,8H2/t10-/m0/s1.
What are the key properties of (6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 358.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 25232906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).