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1225589-66-1 | 3-Butynoic acid, 4-(2-aMino-4-fluoro-5-nitrophenyl)-2,2-diMethyl-, phenylMethyl ester
CAS No: 1225589-66-1 Catalog No: AG0017GK MDL No:
Product Description
Catalog Number:
AG0017GK
Chemical Name:
3-Butynoic acid, 4-(2-aMino-4-fluoro-5-nitrophenyl)-2,2-diMethyl-, phenylMethyl ester
CAS Number:
1225589-66-1
Molecular Formula:
C19H17FN2O4
Molecular Weight:
356.3477
IUPAC Name:
benzyl 4-(2-amino-4-fluoro-5-nitrophenyl)-2,2-dimethylbut-3-ynoate
InChI:
InChI=1S/C19H17FN2O4/c1-19(2,18(23)26-12-13-6-4-3-5-7-13)9-8-14-10-17(22(24)25)15(20)11-16(14)21/h3-7,10-11H,12,21H2,1-2H3
InChI Key:
DURLHZIKVLPHLR-UHFFFAOYSA-N
SMILES:
O=C(C(C#Cc1cc([N+](=O)[O-])c(cc1N)F)(C)C)OCc1ccccc1
Properties
Complexity:
583
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.117g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
356.353g/mol
Monoisotopic Mass:
356.117g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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