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Chemical ID: 4114775
Chemical ID:
4114775
Name [?]:
2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene
SMILES [?]:
c1c(cc(c(c1[N+](=O)[O-])Cl)[N+](=O)[O-])C(F)(F)F
InChi [?]:
InChI=1/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
InChi Info:
AuxInfo=1/0/N:1,3,2,6,4,5,14,10,15,16,17,7,11,8,9,12,13/E:(1,2)(4,5)(9,10,11)(12,13)(14,15,16,17)/CRV:12.5,13.5/rA:17nCCCCCCN+OO-ClN+OO-CFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s5;s4;d11;s11;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H2ClF3N2O4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -6.9193 |
Area: | 376.727 |
Solvation: | -16.3375 |
Coulombic: | -29.7771 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 270.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.11 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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