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Chemical ID: 6882336
Chemical ID:
6882336
Name [?]:
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)-prop-2-enamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C=CC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl
InChi [?]:
InChI=1/C16H10ClF3N2O3/c17-14-6-5-11(9-13(14)16(18,19)20)21-15(23)7-4-10-2-1-3-12(8-10)22(24)25/h1-9H,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,10,16,17,11,4,20,3,15,5,19,18,12,21,25,22,23,24,14,7,13,8,9/E:(18,19,20)(24,25)/CRV:22.5/rA:25nCCCCCCN+OO-CCCONCCCCCCCFFFCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;w10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10ClF3N2O3 |
All Atoms: | 35 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.11982 |
Area: | 529.074 |
Solvation: | -8.10703 |
Coulombic: | -51.992 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 370.71 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.58 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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