Chemical ID: 4775168

C#CCn1nc(nn1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
Chemical ID:
4775168
Name [?]:
5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyl-tetrazole
SMILES [?]:
C#CCn1nc(nn1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
InChi [?]:
InChI=1/C12H6F6N4/c1-2-3-22-20-10(19-21-22)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18/h1,4-6H,3H2
InChi Info:
AuxInfo=1/0/N:1,2,3,10,14,12,9,11,13,6,19,15,20,21,22,16,17,18,7,5,8,4/E:(4,5)(8,9)(11,12)(13,14,15,16,17,18)/rA:22nCCCNNCNNCCCCCCCFFFCFFF/rB:t1;s2;s3;s4;d5;s6;s4d7;s6;s9;d10;s11;d12;d9s13;s13;s15;s15;s15;s11;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H6F6N4
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:7.96995
Area:462.989
Solvation:-3.60477
Coulombic:-44.0947
Bond Count [?]
All:23
Single:17
Double:5
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:320.193
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:4.34
LogP (Chemaxon):3.61

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue