Chemical ID: 7103340

c1ccc(c(c1)COc2ccc(cc2CNCc3ccc4c(c3)OCO4)Br)F
Chemical ID:
7103340
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-1-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-methanamine
SMILES [?]:
c1ccc(c(c1)COc2ccc(cc2CNCc3ccc4c(c3)OCO4)Br)F
InChi [?]:
InChI=1/C22H19BrFNO3/c23-18-6-8-20(26-13-16-3-1-2-4-19(16)24)17(10-18)12-25-11-15-5-7-21-22(9-15)28-14-27-21/h1-10,25H,11-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,19,11,20,10,23,13,17,15,7,25,18,5,14,12,4,9,21,22,27,28,16,8,26,24/rA:28nCCCCCCCOCCCCCCCNCCCCCCCOCOBrF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19BrFNO3
All Atoms:47
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.8543
Area:614.39
Solvation:-4.50549
Coulombic:-39.4978
Bond Count [?]
All:31
Single:22
Double:9
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:444.294
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.58
LogP (Chemaxon):5.49

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