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Chemical ID: 4225733
Chemical ID:
4225733
Name [?]:
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-methyl-butan-1-one
SMILES [?]:
CC(C)CC(=O)N1CCN(CC1)C(=O)c2cccc(c2)F
InChi [?]:
InChI=1/C16H21FN2O2/c1-12(2)10-15(20)18-6-8-19(9-7-18)16(21)13-4-3-5-14(17)11-13/h3-5,11-12H,6-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,16,18,8,12,9,11,4,20,2,15,19,5,13,21,7,10,6,14/E:(1,2)(6,7)(8,9)/rA:21nCCCCCONCCNCCCOCCCCCCF/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21FN2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.42545 |
Area: | 484.139 |
Solvation: | -3.67803 |
Coulombic: | -36.859 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 292.349 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.49 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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