Chemical ID: 7157594

Cc1c(c(nn1CCC(=O)N2CCCCC2C)C(F)(F)F)Br
Chemical ID:
7157594
Name [?]:
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methyl-1-piperidyl)-propan-1-one
SMILES [?]:
Cc1c(c(nn1CCC(=O)N2CCCCC2C)C(F)(F)F)Br
InChi [?]:
InChI=1/C14H19BrF3N3O/c1-9-5-3-4-7-20(9)11(22)6-8-21-10(2)12(15)13(19-21)14(16,17)18/h9H,3-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:17,1,14,13,15,8,12,7,16,2,9,3,4,18,22,19,20,21,5,11,6,10/E:(16,17,18)/rA:22cCCCCNNCCCONCCCCCCCFFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s16;s4;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H19BrF3N3O
All Atoms:41
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:9.80576
Area:497.408
Solvation:-2.62943
Coulombic:-39.0562
Bond Count [?]
All:23
Single:20
Double:3
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:382.219
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.19
LogP (Chemaxon):2.89

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