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Chemical ID: 6476518
Chemical ID:
6476518
Name [?]:
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one
SMILES [?]:
Cc1cc2c(n1c3ccc(c(c3)C(F)(F)F)F)CC(CC2=O)(C)C
InChi [?]:
InChI=1/C18H17F4NO/c1-10-6-12-15(8-17(2,3)9-16(12)24)23(10)11-4-5-14(19)13(7-11)18(20,21)22/h4-7H,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,24,8,9,3,12,18,20,2,7,4,11,10,5,21,19,13,17,14,15,16,6,22/E:(2,3)(20,21,22)/rA:24nCCCCCNCCCCCCCFFFFCCCCOCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s13;s13;s10;s5;s18;s19;s4s20;d21;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17F4NO |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.38884 |
Area: | 483.312 |
Solvation: | -3.69397 |
Coulombic: | -34.1164 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 339.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.93 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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