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101365-14-4 | 3-Pentenoic acid, 2,5-diamino-2-(fluoromethyl)-, methyl ester, (3E)-
CAS No: 101365-14-4 Catalog No: AG0004AK MDL No:
Product Description
Catalog Number:
AG0004AK
Chemical Name:
3-Pentenoic acid, 2,5-diamino-2-(fluoromethyl)-, methyl ester, (3E)-
CAS Number:
101365-14-4
Molecular Formula:
C7H13FN2O2
Molecular Weight:
176.1887
IUPAC Name:
methyl 2,5-diamino-2-(fluoromethyl)pent-3-enoate
InChI:
InChI=1S/C7H13FN2O2/c1-12-6(11)7(10,5-8)3-2-4-9/h2-3H,4-5,9-10H2,1H3
InChI Key:
KIQXCFBLXGRXPY-UHFFFAOYSA-N
SMILES:
COC(=O)C(/C=C/CN)(CF)N
Properties
Complexity:
184
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.096g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
176.191g/mol
Monoisotopic Mass:
176.096g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
78.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
-1.1
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