Chemical ID: 7117136

CC1CC(n2c(cc(n2)C(=O)[O-])N1)C(C(F)(F)F)(F)F
Chemical ID:
7117136
Name [?]:
4-methyl-2-(1,1,2,2,2-pentafluoroethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-8-carboxylate
SMILES [?]:
CC1CC(n2c(cc(n2)C(=O)[O-])N1)C(C(F)(F)F)(F)F
InChi [?]:
InChI=1/C10H10F5N3O2/c1-4-2-6(9(11,12)10(13,14)15)18-7(16-4)3-5(17-18)8(19)20/h3-4,6,16H,2H2,1H3,(H,19,20)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,7,2,8,4,6,10,14,15,19,20,16,17,18,13,9,5,11,12/E:(11,12)(13,14,15)(19,20)/rA:20cCCCCNCCCNCOO-NCCFFFFF/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s8;d10;s10;s2s6;s4;s14;s15;s15;s15;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H9F5N3O2-
All Atoms:29
Heavy Atoms:20
Chiral Atoms:2
ZAP Information [?]
Total:-35.7284
Area:409.183
Solvation:-45.9579
Coulombic:-46.8978
Bond Count [?]
All:21
Single:18
Double:3
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:298.189
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.74
LogP (Chemaxon):1.55

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