Chemical ID: 5654253

CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
Chemical ID:
5654253
Name [?]:
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
SMILES [?]:
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
InChi [?]:
InChI=1/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,7,2,6,3,5,10,12,11,9,13,8,17,18,19,20,4,21,14,22,23,15,16/E:(1,2)(3,4)(5,6)(7,8)(10,11)(14,15,16)(18,19)(20,21,22,23)/CRV:18.5,19.5/rA:23nCCCNCCCCCCCCCNOOCFFFNOO/rB:s1;s2;s3;s4;s5;s6;s4;s8;d9;s10;d11;d8s12;s13;d14;d14;s11;s17;s17;s17;s9;d21;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16F3N3O4
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-1.07024
Area:483.293
Solvation:-13.1526
Coulombic:-44.3978
Bond Count [?]
All:23
Single:16
Double:7
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:335.279
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:4.5
LogP (Chemaxon):4.72

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