1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene

C216H340F11N9O2 — CID 158474194

About 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene

1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene (PubChem CID 158474194) has the molecular formula C216H340F11N9O2 and a molecular weight of 3304.13 g/mol. Its IUPAC name is 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene
• PubChem CID: 158474194
• Molecular Formula: C216H340F11N9O2
• Molecular Weight: 3304.13 g/mol
• Exact Mass: 3301.66
• IUPAC Name: 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene
• SMILES: CC(C)COc1cc(C(C)C)cc(C(C)(C)C)n1.CC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)cc(C(C)(C)F)c1.CC(C)c1cc(C(C)(C)C)cc(C(C)(F)F)c1.CC(C)c1cc(C(C)(C)C)cc(C(F)(F)F)c1.CC(C)c1cc(C(C)(C)C)cc(C2(C)CC2)c1.CC(C)c1cc(C(C)(C)C)nc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)nc(C(C)(C)C)n1.CC(C)c1cc(C(C)(C)C)nc(C(C)(C)O)c1.CC(C)c1cc(C(C)(C)C)nc(C2(C)CC2)n1.CC(C)c1cc(C(F)(F)F)cc(C2(C)CC2)c1.CC(C)c1cc(C(F)F)cc(C(C)(C)C)c1.CC(C)c1nc(C(C)(C)C)cc(C(C)(C)C)n1
• InChI: InChI=1S/C17H26.2C17H28.C16H25F.C16H27NO.C16H27N.C15H22F2.C15H24N2.2C15H26N2.C15H25NO.C14H17F3.C14H19F3.C14H20F2/c1-12(2)13-9-14(16(3,4)5)11-15(10-13)17(6)7-8-17;2*1-12(2)13-9-14(16(3,4)5)11-15(10-13)17(6,7)8;1-11(2)12-8-13(15(3,4)5)10-14(9-12)16(6,7)17;1-11(2)10-18-15-9-13(12(3)4)8-14(17-15)16(5,6)7;1-11(2)12-9-13(15(3,4)5)17-14(10-12)16(6,7)8;1-10(2)11-7-12(14(3,4)5)9-13(8-11)15(6,16)17;1-10(2)11-9-12(14(3,4)5)17-13(16-11)15(6)7-8-15;1-10(2)13-16-11(14(3,4)5)9-12(17-13)15(6,7)8;1-10(2)11-9-12(14(3,4)5)17-13(16-11)15(6,7)8;1-10(2)11-8-12(14(3,4)5)16-13(9-11)15(6,7)17;1-9(2)10-6-11(13(3)4-5-13)8-12(7-10)14(15,16)17;1-9(2)10-6-11(13(3,4)5)8-12(7-10)14(15,16)17;1-9(2)10-6-11(13(15)16)8-12(7-10)14(3,4)5/h9-12H,7-8H2,1-6H3;2*9-12H,1-8H3;8-11H,1-7H3;8-9,11-12H,10H2,1-7H3;9-11H,1-8H3;7-10H,1-6H3;9-10H,7-8H2,1-6H3;2*9-10H,1-8H3;8-10,17H,1-7H3;6-9H,4-5H2,1-3H3;6-9H,1-5H3;6-9,13H,1-5H3
• InChIKey: HGSQGVOXWIMZPC-UHFFFAOYSA-N
• XLogP: 66.96
• TPSA: 145.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3304.13
LogP ≤ 5	66.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene?

The IUPAC name of 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene (CID 158474194) is 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene.

What is the SMILES notation for 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene?

The canonical SMILES for 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene is CC(C)COc1cc(C(C)C)cc(C(C)(C)C)n1.CC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)cc(C(C)(C)F)c1.CC(C)c1cc(C(C)(C)C)cc(C(C)(F)F)c1.CC(C)c1cc(C(C)(C)C)cc(C(F)(F)F)c1.CC(C)c1cc(C(C)(C)C)cc(C2(C)CC2)c1.CC(C)c1cc(C(C)(C)C)nc(C(C)(C)C)c1.CC(C)c1cc(C(C)(C)C)nc(C(C)(C)C)n1.CC(C)c1cc(C(C)(C)C)nc(C(C)(C)O)c1.CC(C)c1cc(C(C)(C)C)nc(C2(C)CC2)n1.CC(C)c1cc(C(F)(F)F)cc(C2(C)CC2)c1.CC(C)c1cc(C(F)F)cc(C(C)(C)C)c1.CC(C)c1nc(C(C)(C)C)cc(C(C)(C)C)n1.

What is the InChIKey of 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene?

The InChIKey is HGSQGVOXWIMZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26.2C17H28.C16H25F.C16H27NO.C16H27N.C15H22F2.C15H24N2.2C15H26N2.C15H25NO.C14H17F3.C14H19F3.C14H20F2/c1-12(2)13-9-14(16(3,4)5)11-15(10-13)17(6)7-8-17;2*1-12(2)13-9-14(16(3,4)5)11-15(10-13)17(6,7)8;1-11(2)12-8-13(15(3,4)5)10-14(9-12)16(6,7)17;1-11(2)10-18-15-9-13(12(3)4)8-14(17-15)16(5,6)7;1-11(2)12-9-13(15(3,4)5)17-14(10-12)16(6,7)8;1-10(2)11-7-12(14(3,4)5)9-13(8-11)15(6,16)17;1-10(2)11-9-12(14(3,4)5)17-13(16-11)15(6)7-8-15;1-10(2)13-16-11(14(3,4)5)9-12(17-13)15(6,7)8;1-10(2)11-9-12(14(3,4)5)17-13(16-11)15(6,7)8;1-10(2)11-8-12(14(3,4)5)16-13(9-11)15(6,7)17;1-9(2)10-6-11(13(3)4-5-13)8-12(7-10)14(15,16)17;1-9(2)10-6-11(13(3,4)5)8-12(7-10)14(15,16)17;1-9(2)10-6-11(13(15)16)8-12(7-10)14(3,4)5/h9-12H,7-8H2,1-6H3;2*9-12H,1-8H3;8-11H,1-7H3;8-9,11-12H,10H2,1-7H3;9-11H,1-8H3;7-10H,1-6H3;9-10H,7-8H2,1-6H3;2*9-10H,1-8H3;8-10,17H,1-7H3;6-9H,4-5H2,1-3H3;6-9H,1-5H3;6-9,13H,1-5H3.

What are the key properties of 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene?

1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene has a molecular weight of 3304.13 g/mol, XLogP of 66.96, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-(1,1-difluoroethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(difluoromethyl)-5-propan-2-ylbenzene;1-tert-butyl-3-(2-fluoropropan-2-yl)-5-propan-2-ylbenzene;1-tert-butyl-3-(1-methylcyclopropyl)-5-propan-2-ylbenzene;4-tert-butyl-2-(1-methylcyclopropyl)-6-propan-2-ylpyrimidine;2-tert-butyl-6-(2-methylpropoxy)-4-propan-2-ylpyridine;2-(6-tert-butyl-4-propan-2-yl-2-pyridinyl)propan-2-ol;1-tert-butyl-3-propan-2-yl-5-(trifluoromethyl)benzene;bis(1,3-ditert-butyl-5-propan-2-ylbenzene);2,6-ditert-butyl-4-propan-2-ylpyridine;2,4-ditert-butyl-6-propan-2-ylpyrimidine;4,6-ditert-butyl-2-propan-2-ylpyrimidine;1-(1-methylcyclopropyl)-3-propan-2-yl-5-(trifluoromethyl)benzene is sourced from PubChem (CID 158474194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).