Name: Name:1H-Pyrrole-3-carbonitrile, 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-
Brand: Angene
SKU: AG00179L
Rating: 90 (10 reviews)

1H-Pyrrole-3-carbonitrile, 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-

CAS No.:

122454-29-9

Catalog Number:

AG00179L

Molecular Formula:

C12H5BrClF3N2

Molecular Weight:

349.5337

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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

MDL Number:

MFCD13184274

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:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

347.928g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

349.535g/mol

Monoisotopic Mass:

347.928g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

39.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

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

Properties