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Chemical ID: 4515666
Chemical ID:
4515666
Name [?]:
3-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-urea
SMILES [?]:
c1cc(ccc1C(F)(F)F)NC(=O)Nc2ccc(cc2)F
InChi [?]:
InChI=1/C14H10F4N2O/c15-10-3-7-12(8-4-10)20-13(21)19-11-5-1-9(2-6-11)14(16,17)18/h1-8H,(H2,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,17,19,2,4,16,20,6,18,3,15,12,7,21,8,9,10,11,14,13/E:(1,2)(3,4)(5,6)(7,8)(16,17,18)/rA:21nCCCCCCCFFFNCONCCCCCCF/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s3;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10F4N2O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.75608 |
Area: | 445.644 |
Solvation: | -3.38502 |
Coulombic: | -57.0325 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 298.236 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.57 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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