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Chemical ID: 6458965
Chemical ID:
6458965
Name [?]:
1-[3,3-dimethyl-2-[4-(trifluoromethyl)phenyl]-but-1-enyl]imidazole
SMILES [?]:
CC(C)(C)C(=Cn1ccnc1)c2ccc(cc2)C(F)(F)F
InChi [?]:
InChI=1/C16H17F3N2/c1-15(2,3)14(10-21-9-8-20-11-21)12-4-6-13(7-5-12)16(17,18)19/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,13,17,14,16,9,8,6,11,12,15,5,2,18,19,20,21,10,7/E:(1,2,3)(4,5)(6,7)(17,18,19)/rA:21nCCCCCCNCCNCCCCCCCCFFF/rB:s1;s2;s2;s2;w5;s6;s7;d8;s9;s7d10;s5;s12;d13;s14;d15;d12s16;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17F3N2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.68998 |
Area: | 445.292 |
Solvation: | -2.44232 |
Coulombic: | -30.4797 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 294.315 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.86 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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