2-Amino-6-[4-(4-chloro-3-fluorophenoxy)phenyl]-3,4,5-pyridinetricarbonitrile
Basic information
- CAS
478081-44-6- Standard SMILES
N#Cc1c(N)nc(-c2ccc(Oc3ccc(Cl)c(F)c3)cc2)c(C#N)c1C#N- InChIKey
UBXJRKJEALPURY-UHFFFAOYSA-N- Molecular formula
- C20H9ClFN5O
- Average molar mass
- 389.8 g/mol
Names & identifiers
- Preferred name
- 2-Amino-6-[4-(4-chloro-3-fluorophenoxy)phenyl]-3,4,5-pyridinetricarbonitrile
- IUPAC
- 2-amino-6-[4-(4-chloro-3-fluorophenoxy)phenyl]pyridine-3,4,5-tricarbonitrile
- English name
- 2-Amino-6-[4-(4-chloro-3-fluorophenoxy)phenyl]-3,4,5-pyridinetricarbonitrile
- Molecular formula
- C20H9ClFN5O
- Molecular weight
- 389.77
Names & synonyms
478081-44-62-amino-6-[4-(4-chloro-3-fluorophenoxy)phenyl]-3,4,5-pyridinetricarbonitrile2-amino-6-[4-(4-chloro-3-fluorophenoxy)phenyl]pyridine-3,4,5-tricarbonitrile2-Amino-6-(4-(4-chloro-3-fluorophenoxy)phenyl)pyridine-3,4,5-tricarbonitrileC20H9ClFN5OOprea1_318077MFCD02186247AKOS0051016562-amino-6-[4-(4-chloro-3-fluoro-phenoxy)phenyl]pyridine-3,4,5-tricarbonitrile8P-0683,4,5-Pyridinetricarbonitrile, 2-amino-6-[4-(4-chloro-3-fluorophenoxy)phenyl]-
Database identifiers
- CAS
478081-44-6
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 699
Physicochemical properties
- Boiling point
- 630.6 · 630.6±55.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- -4.16 · -4.16±0.28(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Compound notes
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