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122453-72-9 | 1H-Pyrrole-3-carbonitrile, 4-bromo-2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)-
CAS No: 122453-72-9 Catalog No: AG00179O MDL No:MFCD09744013
Product Description
Catalog Number:
AG00179O
Chemical Name:
1H-Pyrrole-3-carbonitrile, 4-bromo-2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)-
CAS Number:
122453-72-9
Molecular Formula:
C13H7BrClF3N2
Molecular Weight:
363.5603
MDL Number:
MFCD09744013
IUPAC Name:
4-bromo-2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile
InChI:
InChI=1S/C13H7BrClF3N2/c1-20-11(7-2-4-8(15)5-3-7)9(6-19)10(14)12(20)13(16,17)18/h2-5H,1H3
InChI Key:
MXCIGSYOLDBUKU-UHFFFAOYSA-N
SMILES:
N#Cc1c(c2ccc(cc2)Cl)n(c(c1Br)C(F)(F)F)C
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
361.943g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
363.562g/mol
Monoisotopic Mass:
361.943g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
28.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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