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Chemical ID: 7195990
Chemical ID:
7195990
Name [?]:
ethyl 2-(difluoromethyl)-7-(trifluoromethyl)-1,3,4,8-tetrazabicyclo[3.3.0]octa-2,4,6-triene-6-carboxylate
SMILES [?]:
CCOC(=O)c1c([nH]n2c1nnc2C(F)F)C(F)(F)F
InChi [?]:
InChI=1/C9H7F5N4O2/c1-2-20-8(19)3-4(9(12,13)14)17-18-6(3)15-16-7(18)5(10)11/h5,17H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,7,14,10,13,4,17,15,16,18,19,20,11,12,8,9,5,3/E:(10,11)(12,13,14)/rA:20nCCOCOCCNNCNNCCFFCFFF/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;s11;s9d12;s13;s14;s14;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7F5N4O2 |
All Atoms: | 27 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.88597 |
Area: | 422.929 |
Solvation: | -4.68727 |
Coulombic: | -62.6247 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 298.17 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.75 |
LogP (Chemaxon): | 0.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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