Chemical ID: 4534397

c1ccc2c(c1)OCC(O2)CNC(=O)Nc3cccc(c3)C(F)(F)F
Chemical ID:
4534397
Name [?]:
1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-3-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-urea
SMILES [?]:
c1ccc2c(c1)OCC(O2)CNC(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C17H15F3N2O3/c18-17(19,20)11-4-3-5-12(8-11)22-16(23)21-9-13-10-24-14-6-1-2-7-15(14)25-13/h1-8,13H,9-10H2,(H2,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,17,6,3,21,11,8,20,16,9,5,4,13,22,23,24,25,12,15,14,7,10/E:(18,19,20)/rA:25cCCCCCCOCCOCNCONCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15F3N2O3
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:9.06861
Area:527.057
Solvation:-4.10781
Coulombic:-70.8808
Bond Count [?]
All:27
Single:20
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:352.308
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.31
LogP (Chemaxon):3.49

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