C129H141F39N6O18 — CID 159109314
1-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-4-(dimethylamino)butan-2-ol;N-(difluoromethyl)-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine;4-(dimethylamino)-1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol;4-(dimethylamino)-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol;N-(fluoromethyl)-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine;3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine (PubChem CID 159109314) has the molecular formula C129H141F39N6O18 and a molecular weight of 2804.49 g/mol. Its IUPAC name is 1-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-4-(dimethylamino)butan-2-ol;N-(difluoromethyl)-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine;4-(dimethylamino)-1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol;4-(dimethylamino)-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol;N-(fluoromethyl)-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine;3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine.
| Compound Name | 1-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-4-(dimethylamino)butan-2-ol;N-(difluoromethyl)-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine;4-(dimethylamino)-1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol;4-(dimethylamino)-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol;N-(fluoromethyl)-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine;3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine |
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| PubChem CID | 159109314 |
| Molecular Formula | C129H141F39N6O18 |
| Molecular Weight | 2804.49 g/mol |
| Exact Mass | 2802.97 |
| IUPAC Name | 1-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-4-(dimethylamino)butan-2-ol;N-(difluoromethyl)-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine;4-(dimethylamino)-1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol;4-(dimethylamino)-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol;N-(fluoromethyl)-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine;3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine |
| SMILES | CN(C)CCC(O)COc1ccccc1CCc1cccc(OC(F)(F)F)c1.CN(C)CCC(O)COc1ccccc1CCc1cccc(OC(F)F)c1.CN(C)CCC(O)COc1ccccc1CCc1cccc(OCF)c1.FC(F)(F)Oc1cccc(CCc2ccccc2OCC(CCN(C(F)(F)F)C(F)(F)F)OC(F)(F)F)c1.FC(F)N(CCC(COc1ccccc1CCc1cccc(OC(F)(F)F)c1)OC(F)(F)F)C(F)(F)F.FCN(CCC(COc1ccccc1CCc1cccc(OC(F)(F)F)c1)OC(F)(F)F)C(F)(F)F |
| InChI | InChI=1S/C22H19F12NO3.C22H20F11NO3.C22H21F10NO3.C21H26F3NO3.C21H27F2NO3.C21H28FNO3/c23-19(24,25)35(20(26,27)28)11-10-17(38-22(32,33)34)13-36-18-7-2-1-5-15(18)9-8-14-4-3-6-16(12-14)37-21(29,30)31;23-19(24)34(20(25,26)27)11-10-17(37-22(31,32)33)13-35-18-7-2-1-5-15(18)9-8-14-4-3-6-16(12-14)36-21(28,29)30;23-14-33(20(24,25)26)11-10-18(36-22(30,31)32)13-34-19-7-2-1-5-16(19)9-8-15-4-3-6-17(12-15)35-21(27,28)29;1-25(2)13-12-18(26)15-27-20-9-4-3-7-17(20)11-10-16-6-5-8-19(14-16)28-21(22,23)24;1-24(2)13-12-18(25)15-26-20-9-4-3-7-17(20)11-10-16-6-5-8-19(14-16)27-21(22)23;1-23(2)13-12-19(24)15-25-21-9-4-3-7-18(21)11-10-17-6-5-8-20(14-17)26-16-22/h1-7,12,17H,8-11,13H2;1-7,12,17,19H,8-11,13H2;1-7,12,18H,8-11,13-14H2;3-9,14,18,26H,10-13,15H2,1-2H3;3-9,14,18,21,25H,10-13,15H2,1-2H3;3-9,14,19,24H,10-13,15-16H2,1-2H3 |
| InChIKey | KEHAZFSTSYQVRD-UHFFFAOYSA-N |
| XLogP | 32.56 |
| TPSA | 218.58 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 67 |
| Heavy Atoms | 192 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2804.49 |
| LogP ≤ 5 | 32.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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