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Chemical ID: 6927395
Chemical ID:
6927395
Name [?]:
2-methoxyethyl 2-cyano-3-(2,4-difluorophenyl)-prop-2-enoate
SMILES [?]:
COCCOC(=O)C(=Cc1ccc(cc1F)F)C#N
InChi [?]:
InChI=1/C13H11F2NO3/c1-18-4-5-19-13(17)10(8-16)6-9-2-3-11(14)7-12(9)15/h2-3,6-7H,4-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,12,3,4,9,14,18,10,8,13,15,6,17,16,19,7,2,5/rA:19nCOCCOCOCCCCCCCCFFCN/rB:s1;s2;s3;s4;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s15;s13;s8;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11F2NO3 |
All Atoms: | 30 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.6918 |
Area: | 451.093 |
Solvation: | -5.58554 |
Coulombic: | -36.9453 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 267.228 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.58 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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