Basic information
- CAS
179064-48-3- Standard SMILES
COC(=O)C1CC(C#N)(c2ccccc2F)CCC1=O- InChIKey
IMIFXNDULPJOGF-UHFFFAOYSA-N- Molecular formula
- C15H14FNO3
- Average molar mass
- 275.27 g/mol
- Monoisotopic mass
- 275.09577153
Names & identifiers
- Preferred name
- Methyl 5-cyano-5-(2-fluorophenyl)-2-oxocyclohexanecarboxylate
- IUPAC
- methyl 5-cyano-5-(2-fluorophenyl)-2-oxocyclohexane-1-carboxylate
- English name
- Methyl 5-cyano-5-(2-fluorophenyl)-2-oxocyclohexanecarboxylate
- Molecular formula
- C15H14FNO3
- Molecular weight
- 275.27
Names & synonyms
179064-48-3methyl 5-cyano-5-(2-fluorophenyl)-2-oxocyclohexanecarboxylatemethyl 5-cyano-5-(2-fluorophenyl)-2-oxocyclohexane-1-carboxylateIMIFXNDULPJOGF-UHFFFAOYSA-NSCHEMBL8356325DTXSID00618629Methyl5-cyano-5-(2-fluorophenyl)-2-oxocyclohexanecarboxylateAKOS016845031DB-265482Cyclohexanecarboxylic acid, 5-cyano-5-(2-fluorophenyl)-2-oxo-, methyl ester
Database identifiers
- CAS
179064-48-3- PubChem CID
- 21834546
- DTXSID
DTXSID00618629
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 455
Physicochemical properties
- Boiling point
- 431.1 · 431.1±45.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 9.33 · 9.33±0.40(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
浙江雅辰药物科技股份有限公司13674959855 13674959855 · [email protected]
郑州药领医药科技有限公司13526569071 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
Related reactions
6 records
Compound notes
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