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Chemical ID: 4086192
Chemical ID:
4086192
Name [?]:
ethyl 3-amino-2-cyano-4,4,4-trifluoro-but-2-enoate
SMILES [?]:
CCOC(=O)C(=C(C(F)(F)F)N)C#N
InChi [?]:
InChI=1/C7H7F3N2O2/c1-2-14-6(13)4(3-11)5(12)7(8,9)10/h2,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,6,7,4,8,9,10,11,14,12,5,3/E:(8,9,10)/rA:14nCCOCOCCCFFFNCN/rB:s1;s2;s3;d4;s4;w6;s7;s8;s8;s8;s7;s6;t13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H7F3N2O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.25663 |
Area: | 354.307 |
Solvation: | -2.60106 |
Coulombic: | -56.5045 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 2 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 208.138 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.36 |
LogP (Chemaxon): | -0.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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