Chemical ID: 5734462

CCCCn1c(=O)c2ccccc2c(n1)C(=O)Nc3cccc(c3)C(F)(F)F
Chemical ID:
5734462
Name [?]:
3-butyl-4-oxo-N-[3-(trifluoromethyl)phenyl]-phthalazine-1-carboxamide
SMILES [?]:
CCCCn1c(=O)c2ccccc2c(n1)C(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C20H18F3N3O2/c1-2-3-11-26-19(28)16-10-5-4-9-15(16)17(25-26)18(27)24-14-8-6-7-13(12-14)20(21,22)23/h4-10,12H,2-3,11H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,3,11,10,21,22,20,12,9,4,24,23,19,13,8,14,16,6,25,26,27,28,18,15,5,17,7/E:(21,22,23)/rA:28nCCCCNCOCCCCCCCNCONCCCCCCCFFF/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s5d14;s14;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18F3N3O2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.8026
Area:578.947
Solvation:-2.67107
Coulombic:-59.383
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:389.371
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.03
LogP (Chemaxon):4.36

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