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Chemical ID: 7211515
Chemical ID:
7211515
Name [?]:
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)-propan-1-one
SMILES [?]:
Cc1c(c(nn1CCC(=O)N2CC(OC(C2)C)C)C(F)(F)F)Br
InChi [?]:
InChI=1/C14H19BrF3N3O2/c1-8-6-20(7-9(2)23-8)11(22)4-5-21-10(3)12(15)13(19-21)14(16,17)18/h8-9H,4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:17,18,1,8,7,16,12,15,13,2,9,3,4,19,23,20,21,22,5,11,6,10,14/E:(1,2)(6,7)(8,9)(16,17,18)/rA:23cCCCCNNCCCONCCOCCCCCFFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s15;s13;s4;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19BrF3N3O2 |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.05159 |
Area: | 527.702 |
Solvation: | -4.14095 |
Coulombic: | -46.667 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.219 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.38 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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