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Chemical ID: 6530639
Chemical ID:
6530639
Name [?]:
2-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
c1cc(c(cc1NC(=O)CCl)C(F)(F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C9H6ClF3N2O3/c10-4-8(16)14-5-1-2-7(15(17)18)6(3-5)9(11,12)13/h1-3H,4H2,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,2,5,10,6,4,3,8,12,11,13,14,15,7,16,9,17,18/E:(11,12,13)(17,18)/CRV:15.5/rA:18nCCCCCCNCOCClCFFFN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s4;s12;s12;s12;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6ClF3N2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.333846 |
Area: | 409.593 |
Solvation: | -9.90598 |
Coulombic: | -45.0737 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 282.604 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.21 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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