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Chemical ID: 7153367
Chemical ID:
7153367
Name [?]:
azepan-1-yl-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-methanone
SMILES [?]:
Cn1c(c(c(n1)C(=O)N2CCCCCC2)Cl)C(F)(F)F
InChi [?]:
InChI=1/C12H15ClF3N3O/c1-18-10(12(14,15)16)8(13)9(17-18)11(20)19-6-4-2-3-5-7-19/h2-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,13,11,14,10,15,4,5,3,7,17,16,18,19,20,6,2,9,8/E:(2,3)(4,5)(6,7)(14,15,16)/rA:20nCNCCCNCONCCCCCCClCFFF/rB:s1;s2;d3;s4;s2d5;s5;d7;s7;s9;s10;s11;s12;s13;s9s14;s4;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15ClF3N3O |
All Atoms: | 35 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.48034 |
Area: | 426.689 |
Solvation: | -2.18687 |
Coulombic: | -42.2262 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.715 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.76 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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