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Home > Fluorides > 1020058-01-8
1020058-01-8 | 3H-Pyrazol-3-one, 1,2-dihydro-1-[4-(trifluoromethyl)phenyl]-
CAS No: 1020058-01-8 Catalog No: AG0006AD MDL No:
Product Description
Catalog Number:
AG0006AD
Chemical Name:
3H-Pyrazol-3-one, 1,2-dihydro-1-[4-(trifluoromethyl)phenyl]-
CAS Number:
1020058-01-8
Molecular Formula:
C10H7F3N2O
Molecular Weight:
228.1706
IUPAC Name:
2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one
InChI:
InChI=1S/C10H7F3N2O/c11-10(12,13)7-1-3-8(4-2-7)15-6-5-9(16)14-15/h1-6H,(H,14,16)
InChI Key:
NRKCJNRUFCJXNE-UHFFFAOYSA-N
SMILES:
FC(c1ccc(cc1)n1ccc(=O)[nH]1)(F)F
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.051g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.174g/mol
Monoisotopic Mass:
228.051g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
32.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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