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850008-75-2 | 1H-Pyrazole-4-carboxylic acid, 1-(2-phenylethyl)-3-(trifluoromethyl)-
CAS No: 850008-75-2 Catalog No: AG004U3I MDL No:
Product Description
Catalog Number:
AG004U3I
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-(2-phenylethyl)-3-(trifluoromethyl)-
CAS Number:
850008-75-2
Molecular Formula:
C13H11F3N2O2
Molecular Weight:
284.2338
IUPAC Name:
1-(2-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
InChI:
InChI=1S/C13H11F3N2O2/c14-13(15,16)11-10(12(19)20)8-18(17-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,19,20)
InChI Key:
IUTIVJCXDFWEGV-UHFFFAOYSA-N
SMILES:
OC(=O)c1cn(nc1C(F)(F)F)CCc1ccccc1
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.077g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
284.238g/mol
Monoisotopic Mass:
284.077g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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