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Chemical ID: 6687333
Chemical ID:
6687333
Name [?]:
N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
SMILES [?]:
CCCN(CCCl)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,10,12,11,9,13,8,17,7,18,19,20,4,21,14,22,23,15,16/E:(6,7)(9,10)(14,15,16)(18,19)(20,21,22,23)/CRV:18.5,19.5/rA:23cCCCNCCClCCCCCCN+OO-CFFFN+OO-/rB:s1;s2;s3;s4;s5;s6;s4;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;s17;s17;s17;s9;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13ClF3N3O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -2.56183 |
Area: | 491.419 |
Solvation: | -14.8473 |
Coulombic: | -41.5042 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 355.697 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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