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Chemical ID: 4120659
Chemical ID:
4120659
Name [?]:
2-(2-quinolyl)-1-[3-(trifluoromethyl)phenyl]-ethanone
SMILES [?]:
c1ccc2c(c1)ccc(n2)CC(=O)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C18H12F3NO/c19-18(20,21)14-6-3-5-13(10-14)17(23)11-15-9-8-12-4-1-2-7-16(12)22-15/h1-10H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,16,6,15,17,3,7,8,19,11,5,14,18,9,4,12,20,21,22,23,10,13/E:(19,20,21)/rA:23nCCCCCCCCCNCCOCCCCCCCFFF/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12F3NO |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.11964 |
Area: | 484.088 |
Solvation: | -3.98256 |
Coulombic: | -32.2297 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 315.289 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.51 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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