Basic information
- CAS
355382-58-0- Standard SMILES
Cc1cc(F)ccc1NCc1cc2c(cc1[N+](=O)[O-])OCO2- InChIKey
POYJOUDYNBXLJO-UHFFFAOYSA-N- Molecular formula
- C15H13FN2O4
- Average molar mass
- 304.27 g/mol
- Monoisotopic mass
- 304.08593506
Overview
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Names & identifiers
- Preferred name
- 4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline
- IUPAC
- 4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline
- English name
- 4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline
- Molecular formula
- C15H13FN2O4
- Molecular weight
- 304.27
Names & synonyms
4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline5568-04-7(4-fluoro-2-methylphenyl)[(6-nitro-1,3-benzodioxol-5-yl)methyl]amine4-fluoro-2-methyl-N-[(6-nitro-2H-1,3-benzodioxol-5-yl)methyl]anilineCambridge id 5568047Oprea1_439188Oprea1_861976CHEMBL1621251DTXSID40971028STK145811AKOS000546127AB00089602-01
Show more names
1,3-Benzodioxole-5-methanamine, N-(4-fluoro-2-methylphenyl)-6-nitro-
AG-690/118202904-fluoro-2-methyl-N-[(6-nitro-2H-1,3-benzodioxol-5-yl)methyl]aniline--oxalic acid (1/1)
Database identifiers
- CAS
355382-58-0、5568-04-7- PubChem CID
- 791968
- DTXSID
DTXSID40971028- ChEMBL
CHEMBL1621251
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 76.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 405
Physicochemical properties
- Boiling point
- 446.6 · 446.6±45.0 °C(Predicted)
- Density
- 1.427 · 1.427±0.06 g/cm3(Predicted)
- pka
- 3.37 · 3.37±0.50(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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