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821777-05-3 | Benzonitrile, 4-[(1-methylpropyl)propylamino]-2-(trifluoromethyl)-
CAS No: 821777-05-3 Catalog No: AG005ITJ MDL No:
Product Description
Catalog Number:
AG005ITJ
Chemical Name:
Benzonitrile, 4-[(1-methylpropyl)propylamino]-2-(trifluoromethyl)-
CAS Number:
821777-05-3
Molecular Formula:
C15H19F3N2
Molecular Weight:
284.3200
IUPAC Name:
4-[butan-2-yl(propyl)amino]-2-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C15H19F3N2/c1-4-8-20(11(3)5-2)13-7-6-12(10-19)14(9-13)15(16,17)18/h6-7,9,11H,4-5,8H2,1-3H3
InChI Key:
VXMULKDIJCYMLT-UHFFFAOYSA-N
SMILES:
CCCN(c1ccc(c(c1)C(F)(F)F)C#N)C(CC)C
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.15g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
284.326g/mol
Monoisotopic Mass:
284.15g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
27A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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