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Chemical ID: 4723052
Chemical ID:
4723052
Name [?]:
2-[4-(4-fluorobenzoyl)phenyl]-2-(4-fluorophenyl)-acetonitrile
SMILES [?]:
c1cc(ccc1C(C#N)c2ccc(cc2)F)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C21H13F2NO/c22-18-9-5-15(6-10-18)20(13-24)14-1-3-16(4-2-14)21(25)17-7-11-19(23)12-8-17/h1-12,20H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,11,15,20,24,12,14,21,23,8,6,10,3,19,13,22,7,17,16,25,9,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:25cCCCCCCCCNCCCCCCFCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s6;s7;t8;s7;s10;d11;s12;d13;d10s14;s13;s3;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13F2NO |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.70598 |
Area: | 530.065 |
Solvation: | -4.54565 |
Coulombic: | -21.8778 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 333.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.1 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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