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Chemical ID: 6926473
Chemical ID:
6926473
Name [?]:
isopropyl 2-cyano-3-(2,4-difluorophenyl)-prop-2-enoate
SMILES [?]:
CC(C)OC(=O)C(=Cc1ccc(cc1F)F)C#N
InChi [?]:
InChI=1/C13H11F2NO2/c1-8(2)18-13(17)10(7-16)5-9-3-4-11(14)6-12(9)15/h3-6,8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,10,11,8,13,17,2,9,7,12,14,5,16,15,18,6,4/E:(1,2)/rA:18nCCCOCOCCCCCCCCFFCN/rB:s1;s2;s2;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s14;s12;s7;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11F2NO2 |
All Atoms: | 29 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.2212 |
Area: | 426.522 |
Solvation: | -3.44185 |
Coulombic: | -30.2332 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 251.229 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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