5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
C135H143Cl3F9N13O — CID 157324956
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCC(C)c1ccc(-c2ccc(Cl)cc2)cn1.CC(C)c1ccc(-c2ccc(F)cc2)cn1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1ccc(Oc2ccccc2)cc1.CC(C)c1cn(-c2ccc(C(F)(F)F)cc2)cn1.CC(C)c1ncn(-c2ccc(C(F)(F)F)cc2)n1.Cc1cc(-c2ccc(C(C)C)nc2)ccc1F.Cc1cc(-c2ccc(C(C)C)nc2)ccn1.Cc1cc(-c2cnc(C(C)C)nc2)ccc1F.Cc1ccc(-c2ccc(C(C)C)nc2)cc1
InChIInChI=1S/C15H16FN.C15H17N.C15H16O.C14H14ClN.C14H15FN2.C14H14FN.C14H16N2.C13H13F3N2.C12H12F3N3.C9H10Cl2/c1-10(2)15-7-5-13(9-17-15)12-4-6-14(16)11(3)8-12;1-11(2)15-9-8-14(10-16-15)13-6-4-12(3)5-7-13;1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14;1-10(2)14-8-5-12(9-16-14)11-3-6-13(15)7-4-11;1-9(2)14-16-7-12(8-17-14)11-4-5-13(15)10(3)6-11;1-10(2)14-8-5-12(9-16-14)11-3-6-13(15)7-4-11;1-10(2)14-5-4-13(9-16-14)12-6-7-15-11(3)8-12;1-9(2)12-7-18(8-17-12)11-5-3-10(4-6-11)13(14,15)16;1-8(2)11-16-7-18(17-11)10-5-3-9(4-6-10)12(13,14)15;1-6(2)7-3-4-8(10)9(11)5-7/h4-10H,1-3H3;4-11H,1-3H3;3-12H,1-2H3;3-10H,1-2H3;4-9H,1-3H3;3-10H,1-2H3;4-10H,1-3H3;3-9H,1-2H3;3-8H,1-2H3;3-6H,1-2H3
InChIKeyBEPLXDDGTAKRIH-UHFFFAOYSA-N
MW2241.06 g/mol
LogP40.47
Rot. Bonds20
About 5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 157324956) has the molecular formula C135H143Cl3F9N13O and a molecular weight of 2241.06 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
Molecular Properties
| Compound Name | 5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole |
|---|---|
| PubChem CID | 157324956 |
| Molecular Formula | C135H143Cl3F9N13O |
| Molecular Weight | 2241.06 g/mol |
| Exact Mass | 2238.05 |
| IUPAC Name | 5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole |
| SMILES | CC(C)c1ccc(-c2ccc(Cl)cc2)cn1.CC(C)c1ccc(-c2ccc(F)cc2)cn1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1ccc(Oc2ccccc2)cc1.CC(C)c1cn(-c2ccc(C(F)(F)F)cc2)cn1.CC(C)c1ncn(-c2ccc(C(F)(F)F)cc2)n1.Cc1cc(-c2ccc(C(C)C)nc2)ccc1F.Cc1cc(-c2ccc(C(C)C)nc2)ccn1.Cc1cc(-c2cnc(C(C)C)nc2)ccc1F.Cc1ccc(-c2ccc(C(C)C)nc2)cc1 |
| InChI | InChI=1S/C15H16FN.C15H17N.C15H16O.C14H14ClN.C14H15FN2.C14H14FN.C14H16N2.C13H13F3N2.C12H12F3N3.C9H10Cl2/c1-10(2)15-7-5-13(9-17-15)12-4-6-14(16)11(3)8-12;1-11(2)15-9-8-14(10-16-15)13-6-4-12(3)5-7-13;1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14;1-10(2)14-8-5-12(9-16-14)11-3-6-13(15)7-4-11;1-9(2)14-16-7-12(8-17-14)11-4-5-13(15)10(3)6-11;1-10(2)14-8-5-12(9-16-14)11-3-6-13(15)7-4-11;1-10(2)14-5-4-13(9-16-14)12-6-7-15-11(3)8-12;1-9(2)12-7-18(8-17-12)11-5-3-10(4-6-11)13(14,15)16;1-8(2)11-16-7-18(17-11)10-5-3-9(4-6-10)12(13,14)15;1-6(2)7-3-4-8(10)9(11)5-7/h4-10H,1-3H3;4-11H,1-3H3;3-12H,1-2H3;3-10H,1-2H3;4-9H,1-3H3;3-10H,1-2H3;4-10H,1-3H3;3-9H,1-2H3;3-8H,1-2H3;3-6H,1-2H3 |
| InChIKey | BEPLXDDGTAKRIH-UHFFFAOYSA-N |
| XLogP | 40.47 |
| TPSA | 160.88 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 161 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2241.06 |
| LogP ≤ 5 | 40.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of 5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 157324956) is 5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is CC(C)c1ccc(-c2ccc(Cl)cc2)cn1.CC(C)c1ccc(-c2ccc(F)cc2)cn1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1ccc(Oc2ccccc2)cc1.CC(C)c1cn(-c2ccc(C(F)(F)F)cc2)cn1.CC(C)c1ncn(-c2ccc(C(F)(F)F)cc2)n1.Cc1cc(-c2ccc(C(C)C)nc2)ccc1F.Cc1cc(-c2ccc(C(C)C)nc2)ccn1.Cc1cc(-c2cnc(C(C)C)nc2)ccc1F.Cc1ccc(-c2ccc(C(C)C)nc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is BEPLXDDGTAKRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN.C15H17N.C15H16O.C14H14ClN.C14H15FN2.C14H14FN.C14H16N2.C13H13F3N2.C12H12F3N3.C9H10Cl2/c1-10(2)15-7-5-13(9-17-15)12-4-6-14(16)11(3)8-12;1-11(2)15-9-8-14(10-16-15)13-6-4-12(3)5-7-13;1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14;1-10(2)14-8-5-12(9-16-14)11-3-6-13(15)7-4-11;1-9(2)14-16-7-12(8-17-14)11-4-5-13(15)10(3)6-11;1-10(2)14-8-5-12(9-16-14)11-3-6-13(15)7-4-11;1-10(2)14-5-4-13(9-16-14)12-6-7-15-11(3)8-12;1-9(2)12-7-18(8-17-12)11-5-3-10(4-6-11)13(14,15)16;1-8(2)11-16-7-18(17-11)10-5-3-9(4-6-10)12(13,14)15;1-6(2)7-3-4-8(10)9(11)5-7/h4-10H,1-3H3;4-11H,1-3H3;3-12H,1-2H3;3-10H,1-2H3;4-9H,1-3H3;3-10H,1-2H3;4-10H,1-3H3;3-9H,1-2H3;3-8H,1-2H3;3-6H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 2241.06 g/mol, XLogP of 40.47, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-propan-2-ylpyridine;1,2-dichloro-4-propan-2-ylbenzene;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;5-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyrimidine;5-(4-fluorophenyl)-2-propan-2-ylpyridine;5-(4-methylphenyl)-2-propan-2-ylpyridine;2-methyl-4-(6-propan-2-yl-3-pyridinyl)pyridine;1-phenoxy-4-propan-2-ylbenzene;4-propan-2-yl-1-[4-(trifluoromethyl)phenyl]imidazole;3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 157324956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157324956 — identifiers, structure, computed properties (public domain)
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