Chemical ID: 6926473

CC(C)OC(=O)C(=Cc1ccc(cc1F)F)C#N
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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