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Chemical ID: 4701118
Chemical ID:
4701118
Name [?]:
N-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-(trifluoromethyl)benzamide
SMILES [?]:
CC1(OC(=O)C(=CNC(=O)c2ccc(cc2)C(F)(F)F)C(=O)O1)C
InChi [?]:
InChI=1/C15H12F3NO5/c1-14(2)23-12(21)10(13(22)24-14)7-19-11(20)8-3-5-9(6-4-8)15(16,17)18/h3-7H,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,24,12,16,13,15,7,11,14,6,9,4,21,2,17,18,19,20,8,10,5,22,3,23/E:(1,2)(3,4)(5,6)(12,13)(16,17,18)(21,22)(23,24)/rA:24nCCOCOCCNCOCCCCCCCFFFCOOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s17;s17;s6;d21;s2s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12F3NO5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.625 |
Area: | 505.706 |
Solvation: | -4.01764 |
Coulombic: | -77.8337 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.255 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.16 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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