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Chemical ID: 5760248
Chemical ID:
5760248
Name [?]:
1-(4-bromo-2,6-difluoro-phenoxy)-3-(2,6-dimethyl-1-piperidyl)-propan-2-ol
SMILES [?]:
CC1CCCC(N1CC(COc2c(cc(cc2F)Br)F)O)C
InChi [?]:
InChI=1/C16H22BrF2NO2/c1-10-4-3-5-11(2)20(10)8-13(21)9-22-16-14(18)6-12(17)7-15(16)19/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,4,3,5,14,16,8,10,2,6,15,9,13,17,12,19,20,18,7,21,11/E:(1,2)(4,5)(6,7)(10,11)(14,15)(18,19)/rA:22cCCCCCCNCCCOCCCCCCFBrFOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s15;s13;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22BrF2NO2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 6.59283 |
Area: | 506.394 |
Solvation: | -6.06703 |
Coulombic: | -35.7978 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 378.252 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.02 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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