Chemical ID: 7151814

CCOC(=O)c1cc2n(n1)C(CC(N2)C)C(C(F)(F)F)(F)F
Chemical ID:
7151814
Name [?]:
ethyl 3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-diene-8-carboxylate
SMILES [?]:
CCOC(=O)c1cc2n(n1)C(CC(N2)C)C(C(F)(F)F)(F)F
InChi [?]:
InChI=1/C12H14F5N3O2/c1-3-22-10(21)7-5-9-18-6(2)4-8(20(9)19-7)11(13,14)12(15,16)17/h5-6,8,18H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,12,7,13,6,11,8,4,16,17,21,22,18,19,20,14,10,9,5,3/E:(13,14)(15,16,17)/rA:22cCCOCOCCCNNCCCNCCCFFFFF/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s9;s11;s12;s8s13;s13;s11;s16;s17;s17;s17;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14F5N3O2
All Atoms:36
Heavy Atoms:22
Chiral Atoms:2
ZAP Information [?]
Total:7.7797
Area:465.925
Solvation:-3.86842
Coulombic:-66.1432
Bond Count [?]
All:23
Single:20
Double:3
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:327.251
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.96
LogP (Chemaxon):2.29

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Descriptor Annotations

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