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Chemical ID: 5159029
Chemical ID:
5159029
Name [?]:
4-methyl-2-(2,2,2-trifluoroacetyl)amino-pentanoic acid
SMILES [?]:
CC(C)CC(C(=O)O)NC(=O)C(F)(F)F
InChi [?]:
InChI=1/C8H12F3NO3/c1-4(2)3-5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,3,4,2,5,6,10,12,13,14,15,9,7,8,11/E:(1,2)(9,10,11)(13,14)/rA:15cCCCCCCOONCOCFFF/rB:s1;s2;s2;s4;s5;d6;s6;s5;s9;d10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H12F3NO3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.59717 |
Area: | 375.367 |
Solvation: | -2.787 |
Coulombic: | -70.1089 |
Bond Count [?]
All: | 14 |
Single: | 12 |
Double: | 2 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 227.181 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.75 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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