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Chemical ID: 5678464
Chemical ID:
5678464
Name [?]:
4-cyano-N-(2,3,4-trifluorophenyl)-benzamide
SMILES [?]:
c1cc(ccc1C#N)C(=O)Nc2ccc(c(c2F)F)F
InChi [?]:
InChI=1/C14H7F3N2O/c15-10-5-6-11(13(17)12(10)16)19-14(20)9-3-1-8(7-18)2-4-9/h1-6H,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,14,13,7,6,3,15,12,16,17,9,20,19,18,8,11,10/E:(1,2)(3,4)/rA:20nCCCCCCCNCONCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H7F3N2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.67492 |
Area: | 440.597 |
Solvation: | -4.34001 |
Coulombic: | -36.0117 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 276.213 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.2 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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