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Chemical ID: 4771701
Chemical ID:
4771701
Name [?]:
5-(4-tert-butylphenyl)-1-[2-(trifluoromethyl)phenyl]-tetrazole
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnnn2c3ccccc3C(F)(F)F
InChi [?]:
InChI=1/C18H17F3N4/c1-17(2,3)13-10-8-12(9-11-13)16-22-23-24-25(16)15-7-5-4-6-14(15)18(19,20)21/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,19,18,20,17,7,9,6,10,8,5,21,16,11,2,22,23,24,25,12,13,14,15/E:(1,2,3)(8,9)(10,11)(19,20,21)/rA:25nCCCCCCCCCCCNNNNCCCCCCCFFF/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17F3N4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3543 |
Area: | 497.301 |
Solvation: | -2.07828 |
Coulombic: | -27.189 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 346.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.28 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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