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Chemical ID: 4775168
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
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Experimental Annotations
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Descriptor Annotations
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