ChemDB: Chemical Search
Download
Chemical ID: 4351640
Chemical ID:
4351640
Name [?]:
N-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]-prop-2-enamide
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)C=CC(=O)Nc2cccc(c2)Cl
InChi [?]:
InChI=1/C16H11ClF3NO/c17-13-5-2-6-14(10-13)21-15(22)8-7-11-3-1-4-12(9-11)16(18,19)20/h1-10H,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,2,6,19,17,11,12,4,21,3,5,20,16,13,7,22,8,9,10,15,14/E:(18,19,20)/rA:22nCCCCCCCFFFCCCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;w11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11ClF3NO |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.465 |
Area: | 488.231 |
Solvation: | -2.74079 |
Coulombic: | -41.8864 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 325.713 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.81 |
LogP (Chemaxon): | 5.09 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|