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88185-21-1 | Pentanenitrile, 2-amino-2-(difluoromethyl)-5-(phenylmethoxy)-
CAS No: 88185-21-1 Catalog No: AG004CDO MDL No:
Product Description
Catalog Number:
AG004CDO
Chemical Name:
Pentanenitrile, 2-amino-2-(difluoromethyl)-5-(phenylmethoxy)-
CAS Number:
88185-21-1
Molecular Formula:
C13H16F2N2O
Molecular Weight:
254.2757
IUPAC Name:
2-amino-2-(difluoromethyl)-5-phenylmethoxypentanenitrile
InChI:
InChI=1S/C13H16F2N2O/c14-12(15)13(17,10-16)7-4-8-18-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-9,17H2
InChI Key:
JYYSPUBWXWTRML-UHFFFAOYSA-N
SMILES:
N#CC(C(F)F)(CCCOCc1ccccc1)N
Properties
Complexity:
284
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.123g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.281g/mol
Monoisotopic Mass:
254.123g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
59A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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