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Chemical ID: 4782557
Chemical ID:
4782557
Name [?]:
4-[(2-chloro-6-fluoro-phenyl)methyl]-2,2,6,6-tetramethyl-heptane-3,5-dione
SMILES [?]:
CC(C)(C)C(=O)C(Cc1c(cccc1Cl)F)C(=O)C(C)(C)C
InChi [?]:
InChI=1/C18H24ClFO2/c1-17(2,3)15(21)12(16(22)18(4,5)6)10-11-13(19)8-7-9-14(11)20/h7-9,12H,10H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,20,21,22,12,13,11,8,9,7,14,10,5,17,2,19,15,16,6,18/E:(1,2,3,4,5,6)(15,16)(17,18)(21,22)/rA:22nCCCCCOCCCCCCCCClFCOCCCC/rB:s1;s2;s2;s2;d5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;s10;s7;d17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24ClFO2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.42602 |
Area: | 462.03 |
Solvation: | -4.12472 |
Coulombic: | -19.2465 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 326.833 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.17 |
LogP (Chemaxon): | 7.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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