2-Amino-4-(4-fluorophenyl)-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-4H-1-benzopyran-3-carbonitrile
Completing data — refresh the page later to see the latest
Basic information
- CAS
107752-99-8- Standard SMILES
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(F)cc1- InChIKey
CAESVTWLMWEQFT-UHFFFAOYSA-N- Molecular formula
- C18H17FN2O2
- Average molar mass
- 312.3 g/mol
- Monoisotopic mass
- 312.12740595
Names & identifiers
- Preferred name
- 2-Amino-4-(4-fluorophenyl)-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-4H-1-benzopyran-3-carbonitrile
- IUPAC
- 2-amino-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
- English name
- 2-amino-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
- Molecular formula
- C18H17FN2O2
- Molecular weight
- 312.34
Names & synonyms
107752-99-82-Amino-4-(4-fluorophenyl)-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-4H-1-benzopyran-3-carbonitrileRefChem:2555032-amino-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile2-Amino-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carbonitrile2-amino-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrileCambridge id 5118628SCHEMBL6706684CHEMBL5532109DTXSID701117142CCG-15786EBC-71049
Show more names
4H-1-Benzopyran-3-carbonitrile, 2-amino-4-(4-fluorophenyl)-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-
STK056019AKOS000487187AKOS016043109NCGC00328725-01ST020798UNM000000518901AB00074099-01AB00074099-03
Database identifiers
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 645
Physicochemical properties
- Melting point
- 192 · 192-194 °C(Solv: ethanol (64-17-5))
- Boiling point
- 528.6 · 528.6±50.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 3.27 · 3.27±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…