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138778-51-5 | 1H-Pyrrole-3-carbonitrile, 2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-
CAS No: 138778-51-5 Catalog No: AG0019JJ MDL No:
Product Description
Catalog Number:
AG0019JJ
Chemical Name:
1H-Pyrrole-3-carbonitrile, 2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-
CAS Number:
138778-51-5
Molecular Formula:
C13H5ClF6N2
Molecular Weight:
338.6356
IUPAC Name:
2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile
InChI:
InChI=1S/C13H5ClF6N2/c14-7-3-1-6(2-4-7)10-8(5-21)9(12(15,16)17)11(22-10)13(18,19)20/h1-4,22H
InChI Key:
CZGAFRIOZMOEKK-UHFFFAOYSA-N
SMILES:
N#Cc1c([nH]c(c1C(F)(F)F)C(F)(F)F)c1ccc(cc1)Cl
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.005g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
338.637g/mol
Monoisotopic Mass:
338.005g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
39.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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