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1369063-42-2 | 3-Methyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CAS No: 1369063-42-2 Catalog No: AG01F8SN MDL No:
Product Description
Catalog Number:
AG01F8SN
Chemical Name:
3-Methyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CAS Number:
1369063-42-2
Molecular Formula:
C12H13F3O2
Molecular Weight:
246.2256
IUPAC Name:
3-methyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
InChI:
InChI=1S/C12H13F3O2/c1-11(2,7-10(16)17)8-4-3-5-9(6-8)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,17)
InChI Key:
MXSDQUQZDJNIBL-UHFFFAOYSA-N
SMILES:
OC(=O)CC(c1cccc(c1)C(F)(F)F)(C)C
Properties
Complexity:
284
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.087g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.229g/mol
Monoisotopic Mass:
246.087g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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