Chemical ID: 6476509

CC1Cc2c(cc(n2c3ccc(cc3)OC(F)(F)F)c4ccc(cc4)Br)C(=O)C1
Chemical ID:
6476509
Name [?]:
2-(4-bromophenyl)-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-one
SMILES [?]:
CC1Cc2c(cc(n2c3ccc(cc3)OC(F)(F)F)c4ccc(cc4)Br)C(=O)C1
InChi [?]:
InChI=1/C22H17BrF3NO2/c1-13-10-20-18(21(28)11-13)12-19(14-2-4-15(23)5-3-14)27(20)16-6-8-17(9-7-16)29-22(24,25)26/h2-9,12-13H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,25,22,24,10,14,11,13,3,29,6,2,20,23,9,12,5,7,4,27,16,26,17,18,19,8,28,15/E:(2,3)(4,5)(6,7)(8,9)(24,25,26)/rA:29cCCCCCCCNCCCCCCOCFFFCCCCCCBrCOC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;s16;s16;s7;s20;d21;s22;d23;d20s24;s23;s5;d27;s2s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H17BrF3NO2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:11.8103
Area:575.11
Solvation:-2.56745
Coulombic:-47.3646
Bond Count [?]
All:32
Single:23
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:464.275
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.92
LogP (Chemaxon):5.45

Name Annotations

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Descriptor Annotations

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