tert-Butyl-4-oxo-5-(trifluoromethyl)azepane-1-carboxylate - CAS 1393584-90-1
Catalog: |
BB072623 |
Product Name: |
tert-Butyl-4-oxo-5-(trifluoromethyl)azepane-1-carboxylate |
CAS: |
1393584-90-1 |
Synonyms: |
TERT-BUTYL 4-OXO-5-(TRIFLUOROMETHYL)AZEPANE-1-CARBOXYLATE |
IUPAC Name: | tert-butyl 4-oxo-5-(trifluoromethyl)azepane-1-carboxylate |
Molecular Weight: | 281.27 |
Molecular Formula: | C12H18F3NO3 |
Canonical SMILES: | CC(C)(C)OC(=O)N1CCC(C(=O)CC1)C(F)(F)F |
InChI: | InChI=1S/C12H18F3NO3/c1-11(2,3)19-10(18)16-6-4-8(12(13,14)15)9(17)5-7-16/h8H,4-7H2,1-3H3 |
InChI Key: | NHPOEZNXKKOGCN-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 360 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 281.12387792 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 281.12387792 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 46.6Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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