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1217896-44-0 | Benzeneacetic acid, α-methyl-4-[[4-(trifluoromethyl)-2-oxazolyl]amino]-, methyl ester, (αS)-
CAS No: 1217896-44-0 Catalog No: AG00160X MDL No:
Product Description
Catalog Number:
AG00160X
Chemical Name:
Benzeneacetic acid, α-methyl-4-[[4-(trifluoromethyl)-2-oxazolyl]amino]-, methyl ester, (αS)-
CAS Number:
1217896-44-0
Molecular Formula:
C14H13F3N2O3
Molecular Weight:
314.2598
IUPAC Name:
methyl (2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoate
InChI:
InChI=1S/C14H13F3N2O3/c1-8(12(20)21-2)9-3-5-10(6-4-9)18-13-19-11(7-22-13)14(15,16)17/h3-8H,1-2H3,(H,18,19)/t8-/m0/s1
InChI Key:
PPKBYPLNKPIWLX-QMMMGPOBSA-N
SMILES:
COC(=O)[C@H](c1ccc(cc1)Nc1occ(n1)C(F)(F)F)C
Properties
Complexity:
384
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
314.088g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
314.264g/mol
Monoisotopic Mass:
314.088g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
64.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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