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Chemical ID: 4749001
Chemical ID:
4749001
Name [?]:
3-(3-methyl-2-thienyl)-N-[2-(trifluoromethyl)phenyl]-prop-2-enamide
SMILES [?]:
Cc1ccsc1C=CC(=O)Nc2ccccc2C(F)(F)F
InChi [?]:
InChI=1/C15H12F3NOS/c1-10-8-9-21-13(10)6-7-14(20)19-12-5-3-2-4-11(12)15(16,17)18/h2-9H,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,7,8,3,4,2,17,12,6,9,18,19,20,21,11,10,5/E:(16,17,18)/rA:21nCCCCSCCCCONCCCCCCCFFF/rB:s1;s2;d3;s4;d2s5;s6;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12F3NOS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.68833 |
Area: | 456.952 |
Solvation: | -2.73546 |
Coulombic: | -40.8822 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 311.323 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.36 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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