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Chemical ID: 6476632
Chemical ID:
6476632
Name [?]:
3-chloro-2-(4-nitrophenoxy)-5-(trifluoromethyl)pyridine
SMILES [?]:
c1cc(ccc1[N+](=O)[O-])Oc2c(cc(cn2)C(F)(F)F)Cl
InChi [?]:
InChI=1/C12H6ClF3N2O3/c13-10-5-7(12(14,15)16)6-17-11(10)21-9-3-1-8(2-4-9)18(19)20/h1-6H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,13,15,14,6,3,12,11,17,21,18,19,20,16,7,8,9,10/E:(1,2)(3,4)(14,15,16)(19,20)/CRV:18.5/rA:21nCCCCCCN+OO-OCCCCCNCFFFCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s11;d12;s13;d14;d11s15;s14;s17;s17;s17;s12;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H6ClF3N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.52311 |
Area: | 462.046 |
Solvation: | -8.02803 |
Coulombic: | -43.0486 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 318.636 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.29 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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