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Chemical ID: 5654253
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
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Experimental Annotations
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Descriptor Annotations
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