Chemical ID: 6779637

c1cc(cc(c1)N2C(=O)c3ccc(cc3C2=O)Oc4ccc(cc4)N)C(F)(F)F
Chemical ID:
6779637
Name [?]:
5-(4-aminophenoxy)-2-[3-(trifluoromethyl)phenyl]-isoindoline-1,3-dione
SMILES [?]:
c1cc(cc(c1)N2C(=O)c3ccc(cc3C2=O)Oc4ccc(cc4)N)C(F)(F)F
InChi [?]:
InChI=1/C21H13F3N2O3/c22-21(23,24)12-2-1-3-14(10-12)26-19(27)17-9-8-16(11-18(17)20(26)28)29-15-6-4-13(25)5-7-15/h1-11H,25H2
InChi Info:
AuxInfo=1/0/N:1,2,6,21,23,20,24,12,11,4,14,3,22,5,19,13,10,15,8,16,26,27,28,29,25,7,9,17,18/E:(4,5)(6,7)(22,23,24)/rA:29nCCCCCCNCOCCCCCCCOOCCCCCCNCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s7s15;d16;s13;s18;s19;d20;s21;d22;d19s23;s22;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H13F3N2O3
All Atoms:42
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.1786
Area:557.636
Solvation:-3.76229
Coulombic:-69.2972
Bond Count [?]
All:32
Single:21
Double:11
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:398.335
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.29
LogP (Chemaxon):3.84

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Descriptor Annotations

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