1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine

C110H161F3N2O6 — CID 167687199

IUPAC1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine
SMILESCC(C)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)C1CCOCC1.CC(C)Cc1ccccc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(Oc2cc(C(F)(F)F)ccn2)cc1.CC(C)c1ccccc1.CCOc1cccc(C(C)C)c1.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1CC(C)C
InChIInChI=1S/C15H14F3NO.C13H25NO2.C13H20.C11H16O.C11H16.C10H14O.2C10H14.C9H12.C8H16O/c1-10(2)11-3-5-13(6-4-11)20-14-9-12(7-8-19-14)15(16,17)18;1-10(2)11-6-8-14(9-7-11)12(15)16-13(3,4)5;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-4-12-11-7-5-6-10(8-11)9(2)3;1-9(2)8-11-7-5-4-6-10(11)3;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8/h3-10H,1-2H3;10-11H,6-9H2,1-5H3;6-10H,1-5H3;5-9H,4H2,1-3H3;4-7,9H,8H2,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyWJRJAHFPOYGQII-UHFFFAOYSA-N
MW1664.50 g/mol
LogP32.52
Rot. Bonds17

About 1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine

1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine (PubChem CID 167687199) has the molecular formula C110H161F3N2O6 and a molecular weight of 1664.50 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine
PubChem CID167687199
Molecular FormulaC110H161F3N2O6
Molecular Weight1664.50 g/mol
Exact Mass1663.23
IUPAC Name1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine
SMILESCC(C)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)C1CCOCC1.CC(C)Cc1ccccc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(Oc2cc(C(F)(F)F)ccn2)cc1.CC(C)c1ccccc1.CCOc1cccc(C(C)C)c1.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1CC(C)C
InChIInChI=1S/C15H14F3NO.C13H25NO2.C13H20.C11H16O.C11H16.C10H14O.2C10H14.C9H12.C8H16O/c1-10(2)11-3-5-13(6-4-11)20-14-9-12(7-8-19-14)15(16,17)18;1-10(2)11-6-8-14(9-7-11)12(15)16-13(3,4)5;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-4-12-11-7-5-6-10(8-11)9(2)3;1-9(2)8-11-7-5-4-6-10(11)3;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8/h3-10H,1-2H3;10-11H,6-9H2,1-5H3;6-10H,1-5H3;5-9H,4H2,1-3H3;4-7,9H,8H2,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyWJRJAHFPOYGQII-UHFFFAOYSA-N
XLogP32.52
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001664.50
LogP ≤ 532.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine?
The IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine (CID 167687199) is 1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine?
The canonical SMILES for 1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine is CC(C)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)C1CCOCC1.CC(C)Cc1ccccc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(Oc2cc(C(F)(F)F)ccn2)cc1.CC(C)c1ccccc1.CCOc1cccc(C(C)C)c1.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1CC(C)C.
What is the InChIKey of 1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine?
The InChIKey is WJRJAHFPOYGQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO.C13H25NO2.C13H20.C11H16O.C11H16.C10H14O.2C10H14.C9H12.C8H16O/c1-10(2)11-3-5-13(6-4-11)20-14-9-12(7-8-19-14)15(16,17)18;1-10(2)11-6-8-14(9-7-11)12(15)16-13(3,4)5;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-4-12-11-7-5-6-10(8-11)9(2)3;1-9(2)8-11-7-5-4-6-10(11)3;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8/h3-10H,1-2H3;10-11H,6-9H2,1-5H3;6-10H,1-5H3;5-9H,4H2,1-3H3;4-7,9H,8H2,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine?
1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine has a molecular weight of 1664.50 g/mol, XLogP of 32.52, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propan-2-ylbenzene;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;cumene;1-ethoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;4-propan-2-yloxane;2-(4-propan-2-ylphenoxy)-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 167687199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).