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CU-T12-9 50mg

CAT: 0628-A24317-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A24317-50Size:50 mg
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CAS Number
1821387-73-8

Chemical Information

N-methyl-4-nitro-2-(4-(4-(trifluoromethyl)phenyl)-1H-imidazol-1-yl)aniline
CAS Number1821387-73-8
PubChem CID91826088
IUPAC NameN-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31
XLogP4
Topological Polar Surface Area75.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity491
SMILES
CNC1=C(C=C(C=C1)[N+](=O)[O-])N2C=C(N=C2)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H13F3N4O2/c1-21-14-7-6-13(24(25)26)8-16(14)23-9-15(22-10-23)11-2-4-12(5-3-11)17(18,19)20/h2-10,21H,1H3
InChIKey
LITXVDAFEYLWQE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-methyl-4-nitro-2-(4-(4-(trifluoromethyl)phenyl)-1H-imidazol-1-yl)aniline
CAS: 1821387-73-8
CID: 91826088
Formula: C17H13F3N4O2
MW: 362.31
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight362.31
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass362.09906016
Monoisotopic Mass362.09906016
Topological Polar Surface Area75.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity491
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes