Chemical ID: 7211515

Cc1c(c(nn1CCC(=O)N2CC(OC(C2)C)C)C(F)(F)F)Br
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

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