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Chemical ID: 4701421
Chemical ID:
4701421
Name [?]:
3-(2-chloro-6-fluoro-phenyl)-1-(4-fluorophenyl)-prop-2-en-1-one
SMILES [?]:
c1cc(c(c(c1)Cl)C=CC(=O)c2ccc(cc2)F)F
InChi [?]:
InChI=1/C15H9ClF2O/c16-13-2-1-3-14(18)12(13)8-9-15(19)10-4-6-11(17)7-5-10/h1-9H
InChi Info:
AuxInfo=1/0/N:1,6,2,13,17,14,16,8,9,12,15,4,5,3,10,7,18,19,11/E:(4,5)(6,7)/rA:19nCCCCCCClCCCOCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s5;s4;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9ClF2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.27384 |
Area: | 428.962 |
Solvation: | -3.45022 |
Coulombic: | -18.3178 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 278.681 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.79 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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