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Chemical ID: 4700756
Chemical ID:
4700756
Name [?]:
N'-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-N-(2-nitrophenyl)-ethane-1,2-diamine
SMILES [?]:
c1ccc(c(c1)NCCNc2c(cc(cn2)C(F)(F)F)Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H12ClF3N4O2/c15-10-7-9(14(16,17)18)8-21-13(10)20-6-5-19-11-3-1-2-4-12(11)22(23)24/h1-4,7-8,19H,5-6H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,8,9,13,15,14,12,5,4,11,17,21,18,19,20,7,10,16,22,23,24/E:(16,17,18)(23,24)/CRV:22.5/rA:24nCCCCCCNCCNCCCCCNCFFFClN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s17;s17;s17;s12;s4;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12ClF3N4O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.68473 |
Area: | 542.117 |
Solvation: | -7.86819 |
Coulombic: | -60.7118 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 360.719 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.56 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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