Chemical ID: 4771701

CC(C)(C)c1ccc(cc1)c2nnnn2c3ccccc3C(F)(F)F
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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