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130029-61-7 | Benzoic acid, 4-[[(2,2,2-trifluoroacetyl)amino]methyl]-
CAS No: 130029-61-7 Catalog No: AG000TY0 MDL No:
Product Description
Catalog Number:
AG000TY0
Chemical Name:
Benzoic acid, 4-[[(2,2,2-trifluoroacetyl)amino]methyl]-
CAS Number:
130029-61-7
Molecular Formula:
C10H8F3NO3
Molecular Weight:
247.1706
IUPAC Name:
4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid
InChI:
InChI=1S/C10H8F3NO3/c11-10(12,13)9(17)14-5-6-1-3-7(4-2-6)8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
InChI Key:
NYYOENONPHUFDU-UHFFFAOYSA-N
SMILES:
O=C(C(F)(F)F)NCc1ccc(cc1)C(=O)O
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.046g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
247.173g/mol
Monoisotopic Mass:
247.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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