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122454-29-9 | 1H-Pyrrole-3-carbonitrile, 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-
CAS No: 122454-29-9 Catalog No: AG00179L MDL No:
Product Description
Catalog Number:
AG00179L
Chemical Name:
1H-Pyrrole-3-carbonitrile, 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-
CAS Number:
122454-29-9
Molecular Formula:
C12H5BrClF3N2
Molecular Weight:
349.5337
IUPAC Name:
4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
InChI:
InChI=1S/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H
InChI Key:
XNFIRYXKTXAHAC-UHFFFAOYSA-N
SMILES:
N#Cc1c([nH]c(c1Br)C(F)(F)F)c1ccc(cc1)Cl
UNII:
MEC6MCY7QB
Properties
Complexity:
373
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.928g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
349.535g/mol
Monoisotopic Mass:
347.928g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
39.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
Literature
| Title | Journal |
|---|---|
| The trifluoromethyl transformation synthesis, crystal structure and insecticidal activities of novel 2-pyrrolecarboxamide and 2-pyrrolecarboxlate. | Bioorganic & medicinal chemistry letters 20121115 |
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