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Chemical ID: 6368601
Chemical ID:
6368601
Name [?]:
2,2,2-trichloro-1-[4-(2-fluorophenyl)piperazin-1-yl]-ethanone
SMILES [?]:
c1ccc(c(c1)N2CCN(CC2)C(=O)C(Cl)(Cl)Cl)F
InChi [?]:
InChI=1/C12H12Cl3FN2O/c13-12(14,15)11(19)18-7-5-17(6-8-18)10-4-2-1-3-9(10)16/h1-4H,5-8H2
InChi Info:
AuxInfo=1/0/N:2,1,3,6,8,12,9,11,4,5,13,15,16,17,18,19,7,10,14/E:(5,6)(7,8)(13,14,15)/rA:19nCCCCCCNCCNCCCOCClClClF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12Cl3FN2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.58269 |
Area: | 462.53 |
Solvation: | -2.98056 |
Coulombic: | -32.1 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.593 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.93 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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