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Chemical ID: 4726488
Chemical ID:
4726488
Name [?]:
1-cyclohexyl-1-isopropyl-3-[3-(trifluoromethyl)phenyl]-urea
SMILES [?]:
CC(C)N(C1CCCCC1)C(=O)Nc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C17H23F3N2O/c1-12(2)22(15-9-4-3-5-10-15)16(23)21-14-8-6-7-13(11-14)17(18,19)20/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,3,8,7,9,16,17,15,6,10,19,2,18,14,5,11,20,21,22,23,13,4,12/E:(1,2)(4,5)(9,10)(18,19,20)/rA:23nCCCNCCCCCCCONCCCCCCCFFF/rB:s1;s2;s2;s4;s5;s6;s7;s8;s5s9;s4;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23F3N2O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4255 |
Area: | 502.128 |
Solvation: | -2.12768 |
Coulombic: | -50.3067 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.373 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.69 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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