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868082-90-0 | 2H-Azepin-2-one, hexahydro-, trifluoroacetate
CAS No: 868082-90-0 Catalog No: AG004RSA MDL No:
Product Description
Catalog Number:
AG004RSA
Chemical Name:
2H-Azepin-2-one, hexahydro-, trifluoroacetate
CAS Number:
868082-90-0
Molecular Formula:
C8H12F3NO3
Molecular Weight:
227.1810
IUPAC Name:
azepan-2-one;2,2,2-trifluoroacetic acid
InChI:
InChI=1S/C6H11NO.C2HF3O2/c8-6-4-2-1-3-5-7-6;3-2(4,5)1(6)7/h1-5H2,(H,7,8);(H,6,7)
InChI Key:
CBHNJGAYZAOANS-UHFFFAOYSA-N
SMILES:
OC(=O)C(F)(F)F.O=C1CCCCCN1
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.077g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
227.183g/mol
Monoisotopic Mass:
227.077g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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