4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate

C9H9F3N2O4S — CID 158572197

IUPAC4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.[C-]#[N+]c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C8H5F3N2.CH4O4S/c1-13-7-3-2-5(12)4-6(7)8(9,10)11;1-5-6(2,3)4/h2-4H,12H2;1H3,(H,2,3,4)
InChIKeyHSFIYAGEQKFVIT-UHFFFAOYSA-N
MW298.24 g/mol
LogP2.27
Rot. Bonds1

About 4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate

4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate (PubChem CID 158572197) has the molecular formula C9H9F3N2O4S and a molecular weight of 298.24 g/mol. Its IUPAC name is 4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate.

Molecular Properties

Compound Name4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate
PubChem CID158572197
Molecular FormulaC9H9F3N2O4S
Molecular Weight298.24 g/mol
Exact Mass298.02
IUPAC Name4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.[C-]#[N+]c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C8H5F3N2.CH4O4S/c1-13-7-3-2-5(12)4-6(7)8(9,10)11;1-5-6(2,3)4/h2-4H,12H2;1H3,(H,2,3,4)
InChIKeyHSFIYAGEQKFVIT-UHFFFAOYSA-N
XLogP2.27
TPSA93.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate?
The IUPAC name of 4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate (CID 158572197) is 4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate.
What is the SMILES notation for 4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate?
The canonical SMILES for 4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate is COS(=O)(=O)O.[C-]#[N+]c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate?
The InChIKey is HSFIYAGEQKFVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2.CH4O4S/c1-13-7-3-2-5(12)4-6(7)8(9,10)11;1-5-6(2,3)4/h2-4H,12H2;1H3,(H,2,3,4).
What are the key properties of 4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate?
4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate has a molecular weight of 298.24 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-3-(trifluoromethyl)aniline;methyl hydrogen sulfate is sourced from PubChem (CID 158572197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).