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Chemical ID: 5838079
Chemical ID:
5838079
Name [?]:
2,2,2-trifluoro-N-[[4-[(2,2,2-trifluoroacetyl)aminomethyl]phenyl]methyl]acetamide
SMILES [?]:
c1cc(ccc1CNC(=O)C(F)(F)F)CNC(=O)C(F)(F)F
InChi [?]:
InChI=1/C12H10F6N2O2/c13-11(14,15)9(21)19-5-7-1-2-8(4-3-7)6-20-10(22)12(16,17)18/h1-4H,5-6H2,(H,19,21)(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,5,4,7,15,6,3,9,17,11,19,12,13,14,20,21,22,8,16,10,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20)(21,22)/gE:(1,2)/rA:22nCCCCCCCNCOCFFFCNCOCFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;s11;s11;s3;s15;s16;d17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10F6N2O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72238 |
Area: | 483.243 |
Solvation: | -3.3587 |
Coulombic: | -87.265 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 328.211 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.22 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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