3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine
C96H170F2N16O2S4 — CID 158826394
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine
SMILESCC(C)CCN1CCCC(F)(F)C1.CC(C)CCN1CCOCC1.CC(C)CCc1ccccn1.CC(C)CCc1cncs1.CC(C)CCc1csc(N(C)C)n1.CC(C)CCc1csc(NC(C)C)n1.CC(C)CCc1nc(C(C)C)no1.CC(C)CCn1nccn1.CCNc1nc(CCC(C)C)cs1.Cc1cccc(CCC(C)C)n1
InChIInChI=1S/C11H20N2S.C11H17N.C10H19F2N.C10H18N2O.2C10H18N2S.C10H15N.C9H19NO.C8H13NS.C7H13N3/c1-8(2)5-6-10-7-14-11(13-10)12-9(3)4;1-9(2)7-8-11-6-4-5-10(3)12-11;1-9(2)4-7-13-6-3-5-10(11,12)8-13;1-7(2)5-6-9-11-10(8(3)4)12-13-9;1-8(2)5-6-9-7-13-10(11-9)12(3)4;1-4-11-10-12-9(7-13-10)6-5-8(2)3;1-9(2)6-7-10-5-3-4-8-11-10;1-9(2)3-4-10-5-7-11-8-6-10;1-7(2)3-4-8-5-9-6-10-8;1-7(2)3-6-10-8-4-5-9-10/h7-9H,5-6H2,1-4H3,(H,12,13);4-6,9H,7-8H2,1-3H3;9H,3-8H2,1-2H3;2*7-8H,5-6H2,1-4H3;7-8H,4-6H2,1-3H3,(H,11,12);3-5,8-9H,6-7H2,1-2H3;9H,3-8H2,1-2H3;5-7H,3-4H2,1-2H3;4-5,7H,3,6H2,1-2H3
InChIKeyIWMWHSYSQVUIBA-UHFFFAOYSA-N
MW1746.79 g/mol
LogP26.13
Rot. Bonds36
About 3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine
3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine (PubChem CID 158826394) has the molecular formula C96H170F2N16O2S4 and a molecular weight of 1746.79 g/mol. Its IUPAC name is 3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine.
Molecular Properties
| Compound Name | 3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine |
|---|---|
| PubChem CID | 158826394 |
| Molecular Formula | C96H170F2N16O2S4 |
| Molecular Weight | 1746.79 g/mol |
| Exact Mass | 1745.25 |
| IUPAC Name | 3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine |
| SMILES | CC(C)CCN1CCCC(F)(F)C1.CC(C)CCN1CCOCC1.CC(C)CCc1ccccn1.CC(C)CCc1cncs1.CC(C)CCc1csc(N(C)C)n1.CC(C)CCc1csc(NC(C)C)n1.CC(C)CCc1nc(C(C)C)no1.CC(C)CCn1nccn1.CCNc1nc(CCC(C)C)cs1.Cc1cccc(CCC(C)C)n1 |
| InChI | InChI=1S/C11H20N2S.C11H17N.C10H19F2N.C10H18N2O.2C10H18N2S.C10H15N.C9H19NO.C8H13NS.C7H13N3/c1-8(2)5-6-10-7-14-11(13-10)12-9(3)4;1-9(2)7-8-11-6-4-5-10(3)12-11;1-9(2)4-7-13-6-3-5-10(11,12)8-13;1-7(2)5-6-9-11-10(8(3)4)12-13-9;1-8(2)5-6-9-7-13-10(11-9)12(3)4;1-4-11-10-12-9(7-13-10)6-5-8(2)3;1-9(2)6-7-10-5-3-4-8-11-10;1-9(2)3-4-10-5-7-11-8-6-10;1-7(2)3-4-8-5-9-6-10-8;1-7(2)3-6-10-8-4-5-9-10/h7-9H,5-6H2,1-4H3,(H,12,13);4-6,9H,7-8H2,1-3H3;9H,3-8H2,1-2H3;2*7-8H,5-6H2,1-4H3;7-8H,4-6H2,1-3H3,(H,11,12);3-5,8-9H,6-7H2,1-2H3;9H,3-8H2,1-2H3;5-7H,3-4H2,1-2H3;4-5,7H,3,6H2,1-2H3 |
| InChIKey | IWMWHSYSQVUIBA-UHFFFAOYSA-N |
| XLogP | 26.13 |
| TPSA | 189.98 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 120 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1746.79 |
| LogP ≤ 5 | 26.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of 3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine?
The IUPAC name of 3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine (CID 158826394) is 3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine.
What is the SMILES notation for 3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine?
The canonical SMILES for 3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine is CC(C)CCN1CCCC(F)(F)C1.CC(C)CCN1CCOCC1.CC(C)CCc1ccccn1.CC(C)CCc1cncs1.CC(C)CCc1csc(N(C)C)n1.CC(C)CCc1csc(NC(C)C)n1.CC(C)CCc1nc(C(C)C)no1.CC(C)CCn1nccn1.CCNc1nc(CCC(C)C)cs1.Cc1cccc(CCC(C)C)n1.
What is the InChIKey of 3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine?
The InChIKey is IWMWHSYSQVUIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S.C11H17N.C10H19F2N.C10H18N2O.2C10H18N2S.C10H15N.C9H19NO.C8H13NS.C7H13N3/c1-8(2)5-6-10-7-14-11(13-10)12-9(3)4;1-9(2)7-8-11-6-4-5-10(3)12-11;1-9(2)4-7-13-6-3-5-10(11,12)8-13;1-7(2)5-6-9-11-10(8(3)4)12-13-9;1-8(2)5-6-9-7-13-10(11-9)12(3)4;1-4-11-10-12-9(7-13-10)6-5-8(2)3;1-9(2)6-7-10-5-3-4-8-11-10;1-9(2)3-4-10-5-7-11-8-6-10;1-7(2)3-4-8-5-9-6-10-8;1-7(2)3-6-10-8-4-5-9-10/h7-9H,5-6H2,1-4H3,(H,12,13);4-6,9H,7-8H2,1-3H3;9H,3-8H2,1-2H3;2*7-8H,5-6H2,1-4H3;7-8H,4-6H2,1-3H3,(H,11,12);3-5,8-9H,6-7H2,1-2H3;9H,3-8H2,1-2H3;5-7H,3-4H2,1-2H3;4-5,7H,3,6H2,1-2H3.
What are the key properties of 3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine?
3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine has a molecular weight of 1746.79 g/mol, XLogP of 26.13, 36 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(3-methylbutyl)piperidine;N,N-dimethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;N-ethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine;4-(3-methylbutyl)morpholine;5-(3-methylbutyl)-3-propan-2-yl-1,2,4-oxadiazole;4-(3-methylbutyl)-N-propan-2-yl-1,3-thiazol-2-amine;2-(3-methylbutyl)pyridine;5-(3-methylbutyl)-1,3-thiazole;2-(3-methylbutyl)triazole;2-methyl-6-(3-methylbutyl)pyridine is sourced from PubChem (CID 158826394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158826394 — identifiers, structure, computed properties (public domain)
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