Basic information
- CAS
383147-29-3- Standard SMILES
CON=Cc1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c([N+](=O)[O-])c1- InChIKey
KKZTWKJXSYMYEG-UHFFFAOYSA-N- Molecular formula
- C18H17ClF3N5O3
- Average molar mass
- 443.8 g/mol
Names & identifiers
- Preferred name
- 1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitrophenyl]-N-methoxymethanimine
- IUPAC
- 1-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitrophenyl]-N-methoxymethanimine
- English name
- 4-(4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino)-3-nitrobenzenecarbaldehyde O-methyloxime
- Molecular formula
- C18H17ClF3N5O3
- Molecular weight
- 443.81
Names & synonyms
4-(4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino)-3-nitrobenzenecarbaldehyde O-methyloximeBenzaldehyde, 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]-3-nitro-, O-methyloxime(Z)-[(4-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-3-nitrophenyl)methylidene](methoxy)amine
Database identifiers
- CAS
383147-29-3
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 86.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 613
Physicochemical properties
- Boiling point
- 551.5 · 551.5±60.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 3.71 · 3.71±0.39(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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