1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene
C128H194Cl2F2N2O2S2 — CID 162075059
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene
SMILESC#Cc1ccc(CC(C)(C)C)cc1.CC(C)(C)CC1(C)CCC1.CC(C)(C)CC1CC1.CC(C)(C)Cc1ccc(OC(C)(F)F)cc1.CC(C)(C)Cc1cccc(Cl)c1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1Cl.CC(C)(C)Cc1ccccn1.CC(C)(C)Cc1cccs1.CC(C)(C)Cc1nccs1.COc1ccc(CC(C)(C)C)cc1.Cc1ccc(CC(C)(C)C)cc1
InChIInChI=1S/C13H18F2O.C13H16.C12H18O.C12H18.2C11H15Cl.C11H16.C10H15N.C10H20.C9H14S.C8H13NS.C8H16/c1-12(2,3)9-10-5-7-11(8-6-10)16-13(4,14)15;1-5-11-6-8-12(9-7-11)10-13(2,3)4;1-12(2,3)9-10-5-7-11(13-4)8-6-10;1-10-5-7-11(8-6-10)9-12(2,3)4;1-11(2,3)8-9-5-4-6-10(12)7-9;1-11(2,3)8-9-6-4-5-7-10(9)12;1-11(2,3)9-10-7-5-4-6-8-10;1-10(2,3)8-9-6-4-5-7-11-9;1-9(2,3)8-10(4)6-5-7-10;1-9(2,3)7-8-5-4-6-10-8;1-8(2,3)6-7-9-4-5-10-7;1-8(2,3)6-7-4-5-7/h5-8H,9H2,1-4H3;1,6-9H,10H2,2-4H3;5-8H,9H2,1-4H3;5-8H,9H2,1-4H3;2*4-7H,8H2,1-3H3;4-8H,9H2,1-3H3;4-7H,8H2,1-3H3;5-8H2,1-4H3;4-6H,7H2,1-3H3;4-5H,6H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyZBPFFSOAGXWEKH-UHFFFAOYSA-N
MW1966.01 g/mol
LogP40.71
Rot. Bonds15
About 1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene
1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene (PubChem CID 162075059) has the molecular formula C128H194Cl2F2N2O2S2 and a molecular weight of 1966.01 g/mol. Its IUPAC name is 1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene.
Molecular Properties
| Compound Name | 1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene |
|---|---|
| PubChem CID | 162075059 |
| Molecular Formula | C128H194Cl2F2N2O2S2 |
| Molecular Weight | 1966.01 g/mol |
| Exact Mass | 1963.39 |
| IUPAC Name | 1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene |
| SMILES | C#Cc1ccc(CC(C)(C)C)cc1.CC(C)(C)CC1(C)CCC1.CC(C)(C)CC1CC1.CC(C)(C)Cc1ccc(OC(C)(F)F)cc1.CC(C)(C)Cc1cccc(Cl)c1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1Cl.CC(C)(C)Cc1ccccn1.CC(C)(C)Cc1cccs1.CC(C)(C)Cc1nccs1.COc1ccc(CC(C)(C)C)cc1.Cc1ccc(CC(C)(C)C)cc1 |
| InChI | InChI=1S/C13H18F2O.C13H16.C12H18O.C12H18.2C11H15Cl.C11H16.C10H15N.C10H20.C9H14S.C8H13NS.C8H16/c1-12(2,3)9-10-5-7-11(8-6-10)16-13(4,14)15;1-5-11-6-8-12(9-7-11)10-13(2,3)4;1-12(2,3)9-10-5-7-11(13-4)8-6-10;1-10-5-7-11(8-6-10)9-12(2,3)4;1-11(2,3)8-9-5-4-6-10(12)7-9;1-11(2,3)8-9-6-4-5-7-10(9)12;1-11(2,3)9-10-7-5-4-6-8-10;1-10(2,3)8-9-6-4-5-7-11-9;1-9(2,3)8-10(4)6-5-7-10;1-9(2,3)7-8-5-4-6-10-8;1-8(2,3)6-7-9-4-5-10-7;1-8(2,3)6-7-4-5-7/h5-8H,9H2,1-4H3;1,6-9H,10H2,2-4H3;5-8H,9H2,1-4H3;5-8H,9H2,1-4H3;2*4-7H,8H2,1-3H3;4-8H,9H2,1-3H3;4-7H,8H2,1-3H3;5-8H2,1-4H3;4-6H,7H2,1-3H3;4-5H,6H2,1-3H3;7H,4-6H2,1-3H3 |
| InChIKey | ZBPFFSOAGXWEKH-UHFFFAOYSA-N |
| XLogP | 40.71 |
| TPSA | 44.24 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 138 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1966.01 |
| LogP ≤ 5 | 40.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene?
The IUPAC name of 1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene (CID 162075059) is 1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene.
What is the SMILES notation for 1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene?
The canonical SMILES for 1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene is C#Cc1ccc(CC(C)(C)C)cc1.CC(C)(C)CC1(C)CCC1.CC(C)(C)CC1CC1.CC(C)(C)Cc1ccc(OC(C)(F)F)cc1.CC(C)(C)Cc1cccc(Cl)c1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1Cl.CC(C)(C)Cc1ccccn1.CC(C)(C)Cc1cccs1.CC(C)(C)Cc1nccs1.COc1ccc(CC(C)(C)C)cc1.Cc1ccc(CC(C)(C)C)cc1.
What is the InChIKey of 1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene?
The InChIKey is ZBPFFSOAGXWEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O.C13H16.C12H18O.C12H18.2C11H15Cl.C11H16.C10H15N.C10H20.C9H14S.C8H13NS.C8H16/c1-12(2,3)9-10-5-7-11(8-6-10)16-13(4,14)15;1-5-11-6-8-12(9-7-11)10-13(2,3)4;1-12(2,3)9-10-5-7-11(13-4)8-6-10;1-10-5-7-11(8-6-10)9-12(2,3)4;1-11(2,3)8-9-5-4-6-10(12)7-9;1-11(2,3)8-9-6-4-5-7-10(9)12;1-11(2,3)9-10-7-5-4-6-8-10;1-10(2,3)8-9-6-4-5-7-11-9;1-9(2,3)8-10(4)6-5-7-10;1-9(2,3)7-8-5-4-6-10-8;1-8(2,3)6-7-9-4-5-10-7;1-8(2,3)6-7-4-5-7/h5-8H,9H2,1-4H3;1,6-9H,10H2,2-4H3;5-8H,9H2,1-4H3;5-8H,9H2,1-4H3;2*4-7H,8H2,1-3H3;4-8H,9H2,1-3H3;4-7H,8H2,1-3H3;5-8H2,1-4H3;4-6H,7H2,1-3H3;4-5H,6H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene?
1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene has a molecular weight of 1966.01 g/mol, XLogP of 40.71, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2,2-dimethylpropyl)benzene;1-chloro-3-(2,2-dimethylpropyl)benzene;1-(1,1-difluoroethoxy)-4-(2,2-dimethylpropyl)benzene;2,2-dimethylpropylbenzene;2,2-dimethylpropylcyclopropane;1-(2,2-dimethylpropyl)-4-ethynylbenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-1-methylcyclobutane;2-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)-1,3-thiazole;2-(2,2-dimethylpropyl)thiophene is sourced from PubChem (CID 162075059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162075059 — identifiers, structure, computed properties (public domain)
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