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Chemical ID: 6179987
Chemical ID:
6179987
Name [?]:
1,5-bis(4-fluorophenyl)penta-1,4-dien-3-one
SMILES [?]:
c1cc(ccc1C=CC(=O)C=Cc2ccc(cc2)F)F
InChi [?]:
InChI=1/C17H12F2O/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12H
InChi Info:
AuxInfo=1/0/N:1,5,14,18,7,12,2,4,15,17,8,11,6,13,3,16,9,20,19,10/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/rA:20nCCCCCCCCCOCCCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12F2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.74211 |
Area: | 429.229 |
Solvation: | -3.98861 |
Coulombic: | -17.6934 |
Bond Count [?]
All: | 21 |
Single: | 12 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 270.273 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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