4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid

C16H13F3N2O4 — CID 162335816

IUPAC4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1c2nc3ccccc3oc-2c(N)c(=O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12N2O2.C2HF3O2/c1-7-8(2)13(17)11(15)14-12(7)16-9-5-3-4-6-10(9)18-14;3-2(4,5)1(6)7/h3-6H,15H2,1-2H3;(H,6,7)
InChIKeyXVOLPAWJDDDAMA-UHFFFAOYSA-N
MW354.28 g/mol
LogP3.13
Rot. Bonds

About 4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid

4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 162335816) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is 4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID162335816
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1c2nc3ccccc3oc-2c(N)c(=O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12N2O2.C2HF3O2/c1-7-8(2)13(17)11(15)14-12(7)16-9-5-3-4-6-10(9)18-14;3-2(4,5)1(6)7/h3-6H,15H2,1-2H3;(H,6,7)
InChIKeyXVOLPAWJDDDAMA-UHFFFAOYSA-N
XLogP3.13
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid (CID 162335816) is 4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid is Cc1c2nc3ccccc3oc-2c(N)c(=O)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is XVOLPAWJDDDAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2.C2HF3O2/c1-7-8(2)13(17)11(15)14-12(7)16-9-5-3-4-6-10(9)18-14;3-2(4,5)1(6)7/h3-6H,15H2,1-2H3;(H,6,7).
What are the key properties of 4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid?
4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 354.28 g/mol, XLogP of 3.13, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,2-dimethylphenoxazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162335816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).