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Chemical ID: 6009774
Chemical ID:
6009774
Name [?]:
N-ethyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-4-(trifluoromethyl)benzamide
SMILES [?]:
CCN(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)C(F)(F)F
InChi [?]:
InChI=1/C16H16F3N3O3/c1-3-22(9-14(23)20-13-8-10(2)25-21-13)15(24)11-4-6-12(7-5-11)16(17,18)19/h4-8H,3,9H2,1-2H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,13,2,17,21,18,20,9,4,10,16,19,8,5,14,22,23,24,25,7,12,3,6,15,11/E:(4,5)(6,7)(17,18,19)/rA:25nCCNCCONCCCONCCOCCCCCCCFFF/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d8s11;s10;s3;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16F3N3O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.43342 |
Area: | 526.103 |
Solvation: | -4.71916 |
Coulombic: | -59.714 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 355.312 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.94 |
LogP (Chemaxon): | 2.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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