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Chemical ID: 6694465
Chemical ID:
6694465
Name [?]:
methyl 4-methyl-2-(2,2,2-trifluoroacetyl)amino-pentanoate
SMILES [?]:
CC(C)CC(C(=O)OC)NC(=O)C(F)(F)F
InChi [?]:
InChI=1/C9H14F3NO3/c1-5(2)4-6(7(14)16-3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,3,9,4,2,5,6,11,13,14,15,16,10,7,12,8/E:(1,2)(10,11,12)/rA:16cCCCCCCOOCNCOCFFF/rB:s1;s2;s2;s4;s5;d6;s6;s8;s5;s10;d11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H14F3NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.23473 |
Area: | 401.475 |
Solvation: | -2.80216 |
Coulombic: | -62.3855 |
Bond Count [?]
All: | 15 |
Single: | 13 |
Double: | 2 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 241.208 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.07 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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