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141524-87-0 | Butanenitrile, 4,4,4-trifluoro-3-oxo-, compd. with piperidine (1:1) (9CI)
CAS No: 141524-87-0 Catalog No: AG001GK3 MDL No:
Product Description
Catalog Number:
AG001GK3
Chemical Name:
Butanenitrile, 4,4,4-trifluoro-3-oxo-, compd. with piperidine (1:1) (9CI)
CAS Number:
141524-87-0
Molecular Formula:
C9H13F3N2O
Molecular Weight:
222.2075
IUPAC Name:
piperidine;4,4,4-trifluoro-3-oxobutanenitrile
InChI:
InChI=1S/C5H11N.C4H2F3NO/c1-2-4-6-5-3-1;5-4(6,7)3(9)1-2-8/h6H,1-5H2;1H2
InChI Key:
SCVIDEBBIVZSGG-UHFFFAOYSA-N
SMILES:
C1CCCNC1.N#CCC(=O)C(F)(F)F
Properties
Complexity:
193
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.098g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.211g/mol
Monoisotopic Mass:
222.098g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
52.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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