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821777-64-4 | Benzonitrile, 4-[propyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)-
CAS No: 821777-64-4 Catalog No: AG005IT9 MDL No:
Product Description
Catalog Number:
AG005IT9
Chemical Name:
Benzonitrile, 4-[propyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)-
CAS Number:
821777-64-4
Molecular Formula:
C13H12F6N2
Molecular Weight:
310.2382
IUPAC Name:
4-[propyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C13H12F6N2/c1-2-5-21(8-12(14,15)16)10-4-3-9(7-20)11(6-10)13(17,18)19/h3-4,6H,2,5,8H2,1H3
InChI Key:
IFVORMTZDCZTRE-UHFFFAOYSA-N
SMILES:
CCCN(c1ccc(c(c1)C(F)(F)F)C#N)CC(F)(F)F
Properties
Complexity:
380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.09g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
310.243g/mol
Monoisotopic Mass:
310.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
27A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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