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Chemical ID: 4115181
Chemical ID:
4115181
Name [?]:
1-chloro-4-nitro-2-(trifluoromethyl)benzene
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])C(F)(F)F)Cl
InChi [?]:
InChI=1/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
InChi Info:
AuxInfo=1/0/N:1,2,5,6,4,3,10,14,11,12,13,7,8,9/E:(9,10,11)(13,14)/CRV:12.5/rA:14nCCCCCCN+OO-CFFFCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H3ClF3NO2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.783514 |
Area: | 339.228 |
Solvation: | -7.69718 |
Coulombic: | -27.697 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 225.552 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.34 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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