Hexahydro-2-(3-pyridinyl)-5-(trifluoromethyl)-1H-azepine Hydrochloride - CAS 1346599-46-9
Catalog: |
BB056180 |
Product Name: |
Hexahydro-2-(3-pyridinyl)-5-(trifluoromethyl)-1H-azepine Hydrochloride |
CAS: |
1346599-46-9 |
Synonyms: |
2-(Pyridin-3-yl)-5-(trifluoromethyl)azepane hydrochloride; 2-pyridin-3-yl-5-(trifluoromethyl)azepane; hydrochloride |
IUPAC Name: | 2-pyridin-3-yl-5-(trifluoromethyl)azepanehydrochloride |
Description: | A 2,5-disubstituted hexahydro azepine derivative. |
Molecular Weight: | 280.72 |
Molecular Formula: | C12H16ClF3N2 |
Canonical SMILES: | C1CC(NCCC1C(F)(F)F)C2=CN=CC=C2.Cl |
InChI: | InChI=1S/C12H15F3N2.ClH/c13-12(14,15)10-3-4-11(17-7-5-10)9-2-1-6-16-8-9/h1-2,6,8,10-11,17H,3-5,7H21H |
InChI Key: | MAYPMZXBXXKRJZ-UHFFFAOYSA-N |
Complexity: | 242 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 280.0954107 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 280.0954107 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 24.9Ų |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
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