Chemical ID: 6542772

CCCCCNC=C1c2ccccc2C(=O)N(C1=O)c3cccc(c3)C(F)(F)F
Chemical ID:
6542772
Name [?]:
4-(pentylaminomethylene)-2-[3-(trifluoromethyl)phenyl]-isoquinoline-1,3-dione
SMILES [?]:
CCCCCNC=C1c2ccccc2C(=O)N(C1=O)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C22H21F3N2O2/c1-2-3-6-12-26-14-19-17-10-4-5-11-18(17)20(28)27(21(19)29)16-9-7-8-15(13-16)22(23,24)25/h4-5,7-11,13-14,26H,2-3,6,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,11,12,4,22,23,21,10,13,5,25,7,24,20,9,14,8,15,18,26,27,28,29,6,17,16,19/E:(23,24,25)/rA:29nCCCCCNCCCCCCCCCONCOCCCCCCCFFF/rB:s1;s2;s3;s4;s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s8s17;d18;s17;s20;d21;s22;d23;d20s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21F3N2O2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.2655
Area:608.148
Solvation:-2.93818
Coulombic:-59.2806
Bond Count [?]
All:31
Single:22
Double:9
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:402.41
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.69
LogP (Chemaxon):4.57

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