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101048-56-0 | Benzonitrile, 3-[(1E)-4,4,4-trifluoro-3-oxo-1-buten-1-yl]-
CAS No: 101048-56-0 Catalog No: AG0003MU MDL No:
Product Description
Catalog Number:
AG0003MU
Chemical Name:
Benzonitrile, 3-[(1E)-4,4,4-trifluoro-3-oxo-1-buten-1-yl]-
CAS Number:
101048-56-0
Molecular Formula:
C11H6F3NO
Molecular Weight:
225.1666
IUPAC Name:
3-(4,4,4-trifluoro-3-oxobut-1-enyl)benzonitrile
InChI:
InChI=1S/C11H6F3NO/c12-11(13,14)10(16)5-4-8-2-1-3-9(6-8)7-15/h1-6H
InChI Key:
ZEZRYTQCLJZJSI-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)/C=C/C(=O)C(F)(F)F
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.04g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
225.17g/mol
Monoisotopic Mass:
225.04g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.9
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