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21045-62-5 | 3-Buten-2-one, 4-(diethylamino)-1,1,1-trifluoro-
CAS No: 21045-62-5 Catalog No: AG002KT1 MDL No:MFCD00115108
Product Description
Catalog Number:
AG002KT1
Chemical Name:
3-Buten-2-one, 4-(diethylamino)-1,1,1-trifluoro-
CAS Number:
21045-62-5
Molecular Formula:
C8H12F3NO
Molecular Weight:
195.1822
MDL Number:
MFCD00115108
IUPAC Name:
(E)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
InChI:
InChI=1S/C8H12F3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3/b6-5+
InChI Key:
QKPHMBNBSBNCJN-AATRIKPKSA-N
SMILES:
CCN(C=CC(=O)C(F)(F)F)CC
Properties
Complexity:
194
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
195.087g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
195.185g/mol
Monoisotopic Mass:
195.087g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
20.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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