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1006037-08-6 | 3-Thiophenecarboxylic acid, 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-
CAS No: 1006037-08-6 Catalog No: AG0002GB MDL No:
Product Description
Catalog Number:
AG0002GB
Chemical Name:
3-Thiophenecarboxylic acid, 2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-
CAS Number:
1006037-08-6
Molecular Formula:
C15H13F3O2S
Molecular Weight:
314.3227
IUPAC Name:
2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid
InChI:
InChI=1S/C15H13F3O2S/c1-8-12(13(14(19)20)9(2)21-8)7-10-3-5-11(6-4-10)15(16,17)18/h3-6H,7H2,1-2H3,(H,19,20)
InChI Key:
WBADBJDOSDVJBE-UHFFFAOYSA-N
SMILES:
Cc1sc(c(c1Cc1ccc(cc1)C(F)(F)F)C(=O)O)C
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.059g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
314.322g/mol
Monoisotopic Mass:
314.059g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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