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Home > Fluorides > 122431-41-8
122431-41-8 | 1H-Pyrazol-5-ol, 1-(1,1-dimethylethyl)-3-(trifluoromethyl)-
CAS No: 122431-41-8 Catalog No: AG001780 MDL No:
Product Description
Catalog Number:
AG001780
Chemical Name:
1H-Pyrazol-5-ol, 1-(1,1-dimethylethyl)-3-(trifluoromethyl)-
CAS Number:
122431-41-8
Molecular Formula:
C8H11F3N2O
Molecular Weight:
208.1809
IUPAC Name:
2-tert-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one
InChI:
InChI=1S/C8H11F3N2O/c1-7(2,3)13-6(14)4-5(12-13)8(9,10)11/h4,12H,1-3H3
InChI Key:
UYGXIUVQGMFJNI-UHFFFAOYSA-N
SMILES:
Oc1cc(nn1C(C)(C)C)C(F)(F)F
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.082g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.184g/mol
Monoisotopic Mass:
208.082g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
32.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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