Hexahydro-2-[3-(trifluoromethyl)phenyl]-1H-azepine Hydrochloride - CAS 1346602-95-6
Catalog: |
BB064268 |
Product Name: |
Hexahydro-2-[3-(trifluoromethyl)phenyl]-1H-azepine Hydrochloride |
CAS: |
1346602-95-6 |
Synonyms: |
2-(3-(Trifluoromethyl)phenyl)azepane hydrochloride; 2-[3-(trifluoromethyl)phenyl]azepane; hydrochloride; 2-[3-(TRIFLUOROMETHYL)PHENYL]AZEPANE HYDROCHLORIDE |
IUPAC Name: | 2-[3-(trifluoromethyl)phenyl]azepanehydrochloride |
Description: | A 2-substituted hexahydro azepine derivative. |
Molecular Weight: | 279.73 |
Molecular Formula: | C13H17ClF3N |
Canonical SMILES: | C1CCC(NCC1)C2=CC(=CC=C2)C(F)(F)F.Cl |
InChI: | InChI=1S/C13H16F3N.ClH/c14-13(15,16)11-6-4-5-10(9-11)12-7-2-1-3-8-17-12/h4-6,9,12,17H,1-3,7-8H21H |
InChI Key: | NFKPRZPZIJHIFK-UHFFFAOYSA-N |
Complexity: | 239 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 279.1001617 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 279.1001617 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 12Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
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