Chemical ID: 7195990

CCOC(=O)c1c([nH]n2c1nnc2C(F)F)C(F)(F)F
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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Descriptor Annotations

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