Chemical ID: 4776456

CC(C)(C)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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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