Chemical ID: 4700756

c1ccc(c(c1)NCCNc2c(cc(cn2)C(F)(F)F)Cl)[N+](=O)[O-]
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue