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Chemical ID: 7087239
Chemical ID:
7087239
Name [?]:
[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-phenyl-methanone
SMILES [?]:
Cc1cc(nn1C(=O)c2ccccc2)C(F)(F)F
InChi [?]:
InChI=1/C12H9F3N2O/c1-8-7-10(12(13,14)15)16-17(8)11(18)9-5-3-2-4-6-9/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,12,11,13,10,14,3,2,9,4,7,15,16,17,18,5,6,8/E:(3,4)(5,6)(13,14,15)/rA:18nCCCCNNCOCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9F3N2O |
All Atoms: | 27 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.80102 |
Area: | 393.697 |
Solvation: | -2.04141 |
Coulombic: | -36.6809 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 254.208 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.16 |
LogP (Chemaxon): | 2.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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