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821776-94-7 | Benzonitrile, 4-(cyclopentyl-2-propenylamino)-2-(trifluoromethyl)-
CAS No: 821776-94-7 Catalog No: AG005ITL MDL No:
Product Description
Catalog Number:
AG005ITL
Chemical Name:
Benzonitrile, 4-(cyclopentyl-2-propenylamino)-2-(trifluoromethyl)-
CAS Number:
821776-94-7
Molecular Formula:
C16H17F3N2
Molecular Weight:
294.3148
IUPAC Name:
4-[cyclopentyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C16H17F3N2/c1-2-9-21(13-5-3-4-6-13)14-8-7-12(11-20)15(10-14)16(17,18)19/h2,7-8,10,13H,1,3-6,9H2
InChI Key:
AFEJRUMBSBBQHR-UHFFFAOYSA-N
SMILES:
C=CCN(c1ccc(c(c1)C(F)(F)F)C#N)C1CCCC1
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.134g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
294.321g/mol
Monoisotopic Mass:
294.134g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
27A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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