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Chemical ID: 4776456
Chemical ID:
4776456
Name [?]:
3-[3,5-bis(trifluoromethyl)phenyl]-1-tert-butyl-urea
SMILES [?]:
CC(C)(C)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi [?]:
InChI=1/C13H14F6N2O/c1-11(2,3)21-10(22)20-9-5-7(12(14,15)16)4-8(6-9)13(17,18)19/h4-6H,1-3H3,(H2,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,4,12,10,14,11,13,9,6,2,19,15,20,21,22,16,17,18,8,5,7/E:(1,2,3)(5,6)(7,8)(12,13)(14,15,16,17,18,19)/rA:22nCCCCNCONCCCCCCCFFFCFFF/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;s15;s15;s11;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14F6N2O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.4129 |
Area: | 461.508 |
Solvation: | -3.1248 |
Coulombic: | -70.8192 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.254 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.07 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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