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Chemical ID: 4746355
Chemical ID:
4746355
Name [?]:
1,4-bis(4-fluorophenyl)butane-1,4-dione
SMILES [?]:
c1cc(ccc1C(=O)CCC(=O)c2ccc(cc2)F)F
InChi [?]:
InChI=1/C16H12F2O2/c17-13-5-1-11(2-6-13)15(19)9-10-16(20)12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,5,14,18,2,4,15,17,9,10,6,13,3,16,7,11,20,19,8,12/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:20nCCCCCCCOCCCOCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12F2O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.1458 |
Area: | 462.87 |
Solvation: | -4.42596 |
Coulombic: | -23.7191 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 274.262 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.5 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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