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141940-27-4 | Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(trifluoromethyl)-
CAS No: 141940-27-4 Catalog No: AG001HEV MDL No:
Product Description
Catalog Number:
AG001HEV
Chemical Name:
Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(trifluoromethyl)-
CAS Number:
141940-27-4
Molecular Formula:
C13H14F3NO4
Molecular Weight:
305.2498
IUPAC Name:
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid
InChI:
InChI=1S/C13H14F3NO4/c1-12(2,3)21-11(20)17-9-7(10(18)19)5-4-6-8(9)13(14,15)16/h4-6H,1-3H3,(H,17,20)(H,18,19)
InChI Key:
VHIFRFRIKSJWAW-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)Nc1c(cccc1C(F)(F)F)C(=O)O
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.087g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
305.253g/mol
Monoisotopic Mass:
305.087g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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