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Chemical ID: 6639762
Chemical ID:
6639762
Name [?]:
None
SMILES [?]:
CC12CCC3C1(CC23C(=O)Nc4cccc(c4)C(F)(F)F)C
InChi [?]:
InChI=1/C17H18F3NO/c1-14-9-16(12(14)6-7-15(14,16)2)13(22)21-11-5-3-4-10(8-11)17(18,19)20/h3-5,8,12H,6-7,9H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:22,1,14,15,13,4,3,17,7,16,12,5,9,6,2,8,18,19,20,21,11,10/E:(18,19,20)/rA:22cCCCCCCCCCONCCCCCCCFFFC/rB:s1;s2;s3;s4;s2s5;s6;s2s5s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18F3NO |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.45343 |
Area: | 470.96 |
Solvation: | -2.32057 |
Coulombic: | -40.6515 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.326 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.66 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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