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Chemical ID: 3964500
Chemical ID:
3964500
Name [?]:
1,2,3-trifluoro-4-nitro-benzene
SMILES [?]:
c1cc(c(c(c1[N+](=O)[O-])F)F)F
InChi [?]:
InChI=1/C6H2F3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
InChi Info:
AuxInfo=1/0/N:2,1,3,6,4,5,12,11,10,7,8,9/E:(11,12)/CRV:10.5/rA:12nCCCCCCN+OO-FFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s5;s4;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H2F3NO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -3.8945 |
Area: | 286.819 |
Solvation: | -11.065 |
Coulombic: | -16.5282 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 177.081 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.27 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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