About 1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine
1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine (PubChem CID 159761228) has the molecular formula C113H121ClF2N4OS
and a molecular weight of 1656.75 g/mol. Its IUPAC name is 1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine.
Molecular Properties
| Compound Name | 1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine |
|---|
| PubChem CID | 159761228 |
|---|
| Molecular Formula | C113H121ClF2N4OS |
|---|
| Molecular Weight | 1656.75 g/mol |
|---|
| Exact Mass | 1654.89 |
|---|
| IUPAC Name | 1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine |
|---|
| SMILES | CC(C)c1cc(-c2ccccc2F)cs1.CC(C)c1cccc(-c2ccc(F)cc2)c1.CC(C)c1cccc(-c2ccc3c(cnn3C)c2)c1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(-c2cccnc2)c1.CC(C)c1cccc(-c2ccncc2)c1.CC(C)c1cccc(Cl)c1.COc1ccc(-c2cccc(C(C)C)c2)cc1 |
|---|
| InChI | InChI=1S/C17H18N2.C16H18O.C15H15F.C15H16.2C14H15N.C13H13FS.C9H11Cl/c1-12(2)13-5-4-6-14(9-13)15-7-8-17-16(10-15)11-18-19(17)3;1-12(2)14-5-4-6-15(11-14)13-7-9-16(17-3)10-8-13;1-11(2)13-4-3-5-14(10-13)12-6-8-15(16)9-7-12;1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-11(2)12-5-3-6-13(9-12)14-7-4-8-15-10-14;1-11(2)13-4-3-5-14(10-13)12-6-8-15-9-7-12;1-9(2)13-7-10(8-15-13)11-5-3-4-6-12(11)14;1-7(2)8-4-3-5-9(10)6-8/h4-12H,1-3H3;4-12H,1-3H3;3-11H,1-2H3;3-12H,1-2H3;2*3-11H,1-2H3;3-9H,1-2H3;3-7H,1-2H3 |
|---|
| InChIKey | NEXHNIPZMFJWDW-UHFFFAOYSA-N |
|---|
| XLogP | 33.83 |
|---|
| TPSA | 52.83 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 122 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1656.75 |
| LogP ≤ 5 | 33.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine?
The IUPAC name of 1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine (CID 159761228) is 1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine.
What is the SMILES notation for 1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine?
The canonical SMILES for 1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine is CC(C)c1cc(-c2ccccc2F)cs1.CC(C)c1cccc(-c2ccc(F)cc2)c1.CC(C)c1cccc(-c2ccc3c(cnn3C)c2)c1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(-c2cccnc2)c1.CC(C)c1cccc(-c2ccncc2)c1.CC(C)c1cccc(Cl)c1.COc1ccc(-c2cccc(C(C)C)c2)cc1.
What is the InChIKey of 1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine?
The InChIKey is NEXHNIPZMFJWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2.C16H18O.C15H15F.C15H16.2C14H15N.C13H13FS.C9H11Cl/c1-12(2)13-5-4-6-14(9-13)15-7-8-17-16(10-15)11-18-19(17)3;1-12(2)14-5-4-6-15(11-14)13-7-9-16(17-3)10-8-13;1-11(2)13-4-3-5-14(10-13)12-6-8-15(16)9-7-12;1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-11(2)12-5-3-6-13(9-12)14-7-4-8-15-10-14;1-11(2)13-4-3-5-14(10-13)12-6-8-15-9-7-12;1-9(2)13-7-10(8-15-13)11-5-3-4-6-12(11)14;1-7(2)8-4-3-5-9(10)6-8/h4-12H,1-3H3;4-12H,1-3H3;3-11H,1-2H3;3-12H,1-2H3;2*3-11H,1-2H3;3-9H,1-2H3;3-7H,1-2H3.
What are the key properties of 1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine?
1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine has a molecular weight of 1656.75 g/mol, XLogP of 33.83, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-propan-2-ylbenzene;4-(2-fluorophenyl)-2-propan-2-ylthiophene;1-fluoro-4-(3-propan-2-ylphenyl)benzene;1-methoxy-4-(3-propan-2-ylphenyl)benzene;1-methyl-5-(3-propan-2-ylphenyl)indazole;1-phenyl-3-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine is sourced from PubChem (CID 159761228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).