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Chemical ID: 7215831
Chemical ID:
7215831
Name [?]:
1-azepan-1-yl-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-1-one
SMILES [?]:
Cc1cc(nn1CC(C)C(=O)N2CCCCCC2)C(F)(F)F
InChi [?]:
InChI=1/C15H22F3N3O/c1-11(14(22)20-7-5-3-4-6-8-20)10-21-12(2)9-13(19-21)15(16,17)18/h9,11H,3-8,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:9,1,15,16,14,17,13,18,3,7,8,2,4,10,19,20,21,22,5,12,6,11/E:(3,4)(5,6)(7,8)(16,17,18)/rA:22cCCCCNNCCCCONCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s8;d10;s10;s12;s13;s14;s15;s16;s12s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H22F3N3O |
All Atoms: | 44 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.04251 |
Area: | 477.085 |
Solvation: | -2.88462 |
Coulombic: | -39.7726 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.66 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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