Chemical ID: 7103337

c1cc(ccc1COc2ccc(cc2CNCc3ccc4c(c3)OCO4)Br)F
Chemical ID:
7103337
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-1-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-methanamine
SMILES [?]:
c1cc(ccc1COc2ccc(cc2CNCc3ccc4c(c3)OCO4)Br)F
InChi [?]:
InChI=1/C22H19BrFNO3/c23-18-4-8-20(26-13-15-1-5-19(24)6-2-15)17(10-18)12-25-11-16-3-7-21-22(9-16)28-14-27-21/h1-10,25H,11-14H2
InChi Info:
AuxInfo=1/0/N:1,5,19,11,2,4,20,10,23,13,17,15,7,25,6,18,14,12,3,9,21,22,27,28,16,8,26,24/E:(1,2)(5,6)/rA:28nCCCCCCCOCCCCCCCNCCCCCCCOCOBrF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19BrFNO3
All Atoms:47
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.3851
Area:621.355
Solvation:-5.14877
Coulombic:-38.6543
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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