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Chemical ID: 5873274
Chemical ID:
5873274
Name [?]:
1-(3-aminopropyl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]-urea
SMILES [?]:
c1cc(cc(c1)NC(=O)N(CCCN)c2ccc(cc2)F)C(F)(F)F
InChi [?]:
InChI=1/C17H17F4N3O/c18-13-5-7-15(8-6-13)24(10-2-9-22)16(25)23-14-4-1-3-12(11-14)17(19,20)21/h1,3-8,11H,2,9-10,22H2,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,12,2,6,17,19,16,20,13,11,4,3,18,5,15,8,22,21,23,24,25,14,7,10,9/E:(5,6)(7,8)(19,20,21)/rA:25nCCCCCCNCONCCCNCCCCCCFCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;s10;s15;d16;s17;d18;d15s19;s18;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17F4N3O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.47444 |
Area: | 537.883 |
Solvation: | -3.97262 |
Coulombic: | -64.6502 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 355.33 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.29 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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