Chemical ID: 4687918

CC1(OC(=O)C(=Cc2c(cc(cn2)C(F)(F)F)Cl)C(=O)O1)C
Chemical ID:
4687918
Name [?]:
5-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILES [?]:
CC1(OC(=O)C(=Cc2c(cc(cn2)C(F)(F)F)Cl)C(=O)O1)C
InChi [?]:
InChI=1/C13H9ClF3NO4/c1-12(2)21-10(19)7(11(20)22-12)4-9-8(14)3-6(5-18-9)13(15,16)17/h3-5H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,10,7,12,11,6,9,8,4,19,2,14,18,15,16,17,13,5,20,3,21/E:(1,2)(10,11)(15,16,17)(19,20)(21,22)/rA:22nCCOCOCCCCCCCNCFFFClCOOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s11;s14;s14;s14;s9;s6;d19;s2s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H9ClF3NO4
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:7.80931
Area:467.543
Solvation:-3.87926
Coulombic:-59.9598
Bond Count [?]
All:23
Single:17
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:335.663
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.27
LogP (Chemaxon):2.91

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