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Chemical ID: 4099209
Chemical ID:
4099209
Name [?]:
1-phenyl-3-[4-(trifluoromethyl)phenyl]-urea
SMILES [?]:
c1ccc(cc1)NC(=O)Nc2ccc(cc2)C(F)(F)F
InChi [?]:
InChI=1/C14H11F3N2O/c15-14(16,17)10-6-8-12(9-7-10)19-13(20)18-11-4-2-1-3-5-11/h1-9H,(H2,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,13,15,12,16,14,4,11,8,17,18,19,20,7,10,9/E:(2,3)(4,5)(6,7)(8,9)(15,16,17)/rA:20nCCCCCCNCONCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11F3N2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.38914 |
Area: | 438.036 |
Solvation: | -2.56176 |
Coulombic: | -54.2398 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 280.245 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.41 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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