(3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine
C138H282F8N14 — CID 159997975
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine
SMILESCC(C)N1CCCCC[C@H]1CF.CC(C)N1CCCCC[C@H]1F.CC(C)N1CCCC[C@@H](C)C1.CC(C)N1CCCC[C@H]1C(F)(F)F.CC(C)N1CCC[C@@H](C)C1.CC(C)N1CCC[C@@H](C)CC1.CC(F)C1CCCN(C(C)C)C1.CC(F)C1CCN(C(C)C)CC1.CC(F)[C@@H]1CCCCN1C(C)C.CC1CCN(C(C)C)CC1.CCC1CCN(C(C)C)CC1.CC[C@@H]1CCCCN(C(C)C)C1.CC[C@@H]1CCCN(C(C)C)C1.CC[C@@H]1CCCN(C(C)C)CC1
InChIInChI=1S/2C11H23N.4C10H20FN.4C10H21N.C9H16F3N.C9H18FN.2C9H19N/c1-4-11-6-5-8-12(9-7-11)10(2)3;1-4-11-7-5-6-8-12(9-11)10(2)3;1-8(2)12-6-4-10(5-7-12)9(3)11;1-8(2)12-6-4-5-10(7-12)9(3)11;1-8(2)12-7-5-4-6-10(12)9(3)11;1-9(2)12-7-5-3-4-6-10(12)8-11;1-9(2)11-7-4-5-10(3)6-8-11;1-9(2)11-7-5-4-6-10(3)8-11;1-4-10-5-7-11(8-6-10)9(2)3;1-4-10-6-5-7-11(8-10)9(2)3;1-7(2)13-6-4-3-5-8(13)9(10,11)12;1-8(2)11-7-5-3-4-6-9(11)10;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10/h2*10-11H,4-9H2,1-3H3;3*8-10H,4-7H2,1-3H3;9-10H,3-8H2,1-2H3;4*9-10H,4-8H2,1-3H3;7-8H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;2*8-9H,4-7H2,1-3H3/t2*11-;;;9?,10-;3*10-;;10-;8-;9-;;9-/m11..0011.100.1/s1
InChIKeyOHUFELKCKKSPEG-QKNARNIKSA-N
MW2289.86 g/mol
LogP35.66
Rot. Bonds22
About (3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine
(3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine (PubChem CID 159997975) has the molecular formula C138H282F8N14 and a molecular weight of 2289.86 g/mol. Its IUPAC name is (3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine.
Molecular Properties
| Compound Name | (3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine |
|---|---|
| PubChem CID | 159997975 |
| Molecular Formula | C138H282F8N14 |
| Molecular Weight | 2289.86 g/mol |
| Exact Mass | 2288.24 |
| IUPAC Name | (3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine |
| SMILES | CC(C)N1CCCCC[C@H]1CF.CC(C)N1CCCCC[C@H]1F.CC(C)N1CCCC[C@@H](C)C1.CC(C)N1CCCC[C@H]1C(F)(F)F.CC(C)N1CCC[C@@H](C)C1.CC(C)N1CCC[C@@H](C)CC1.CC(F)C1CCCN(C(C)C)C1.CC(F)C1CCN(C(C)C)CC1.CC(F)[C@@H]1CCCCN1C(C)C.CC1CCN(C(C)C)CC1.CCC1CCN(C(C)C)CC1.CC[C@@H]1CCCCN(C(C)C)C1.CC[C@@H]1CCCN(C(C)C)C1.CC[C@@H]1CCCN(C(C)C)CC1 |
| InChI | InChI=1S/2C11H23N.4C10H20FN.4C10H21N.C9H16F3N.C9H18FN.2C9H19N/c1-4-11-6-5-8-12(9-7-11)10(2)3;1-4-11-7-5-6-8-12(9-11)10(2)3;1-8(2)12-6-4-10(5-7-12)9(3)11;1-8(2)12-6-4-5-10(7-12)9(3)11;1-8(2)12-7-5-4-6-10(12)9(3)11;1-9(2)12-7-5-3-4-6-10(12)8-11;1-9(2)11-7-4-5-10(3)6-8-11;1-9(2)11-7-5-4-6-10(3)8-11;1-4-10-5-7-11(8-6-10)9(2)3;1-4-10-6-5-7-11(8-10)9(2)3;1-7(2)13-6-4-3-5-8(13)9(10,11)12;1-8(2)11-7-5-3-4-6-9(11)10;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10/h2*10-11H,4-9H2,1-3H3;3*8-10H,4-7H2,1-3H3;9-10H,3-8H2,1-2H3;4*9-10H,4-8H2,1-3H3;7-8H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;2*8-9H,4-7H2,1-3H3/t2*11-;;;9?,10-;3*10-;;10-;8-;9-;;9-/m11..0011.100.1/s1 |
| InChIKey | OHUFELKCKKSPEG-QKNARNIKSA-N |
| XLogP | 35.66 |
| TPSA | 45.36 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 160 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2289.86 |
| LogP ≤ 5 | 35.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine?
The IUPAC name of (3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine (CID 159997975) is (3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine.
What is the SMILES notation for (3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine?
The canonical SMILES for (3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine is CC(C)N1CCCCC[C@H]1CF.CC(C)N1CCCCC[C@H]1F.CC(C)N1CCCC[C@@H](C)C1.CC(C)N1CCCC[C@H]1C(F)(F)F.CC(C)N1CCC[C@@H](C)C1.CC(C)N1CCC[C@@H](C)CC1.CC(F)C1CCCN(C(C)C)C1.CC(F)C1CCN(C(C)C)CC1.CC(F)[C@@H]1CCCCN1C(C)C.CC1CCN(C(C)C)CC1.CCC1CCN(C(C)C)CC1.CC[C@@H]1CCCCN(C(C)C)C1.CC[C@@H]1CCCN(C(C)C)C1.CC[C@@H]1CCCN(C(C)C)CC1.
What is the InChIKey of (3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine?
The InChIKey is OHUFELKCKKSPEG-QKNARNIKSA-N. The full InChI is InChI=1S/2C11H23N.4C10H20FN.4C10H21N.C9H16F3N.C9H18FN.2C9H19N/c1-4-11-6-5-8-12(9-7-11)10(2)3;1-4-11-7-5-6-8-12(9-11)10(2)3;1-8(2)12-6-4-10(5-7-12)9(3)11;1-8(2)12-6-4-5-10(7-12)9(3)11;1-8(2)12-7-5-4-6-10(12)9(3)11;1-9(2)12-7-5-3-4-6-10(12)8-11;1-9(2)11-7-4-5-10(3)6-8-11;1-9(2)11-7-5-4-6-10(3)8-11;1-4-10-5-7-11(8-6-10)9(2)3;1-4-10-6-5-7-11(8-10)9(2)3;1-7(2)13-6-4-3-5-8(13)9(10,11)12;1-8(2)11-7-5-3-4-6-9(11)10;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10/h2*10-11H,4-9H2,1-3H3;3*8-10H,4-7H2,1-3H3;9-10H,3-8H2,1-2H3;4*9-10H,4-8H2,1-3H3;7-8H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;2*8-9H,4-7H2,1-3H3/t2*11-;;;9?,10-;3*10-;;10-;8-;9-;;9-/m11..0011.100.1/s1.
What are the key properties of (3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine?
(3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine has a molecular weight of 2289.86 g/mol, XLogP of 35.66, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-1-propan-2-ylazepane;(4R)-4-ethyl-1-propan-2-ylazepane;(3R)-3-ethyl-1-propan-2-ylpiperidine;4-ethyl-1-propan-2-ylpiperidine;(2S)-2-(1-fluoroethyl)-1-propan-2-ylpiperidine;(3R)-3-(1-fluoroethyl)-1-propan-2-ylpiperidine;4-(1-fluoroethyl)-1-propan-2-ylpiperidine;(2S)-2-(fluoromethyl)-1-propan-2-ylazepane;(2R)-2-fluoro-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylazepane;(4R)-4-methyl-1-propan-2-ylazepane;(3R)-3-methyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylpiperidine;(2S)-1-propan-2-yl-2-(trifluoromethyl)piperidine is sourced from PubChem (CID 159997975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159997975 — identifiers, structure, computed properties (public domain)
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