1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane

C139H200F14N4O4S — CID 161019973

About 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane

1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane (PubChem CID 161019973) has the molecular formula C139H200F14N4O4S and a molecular weight of 2289.19 g/mol. Its IUPAC name is 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane.

Molecular Properties

• Compound Name: 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane
• PubChem CID: 161019973
• Molecular Formula: C139H200F14N4O4S
• Molecular Weight: 2289.19 g/mol
• Exact Mass: 2287.51
• IUPAC Name: 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane
• SMILES: C.C.C.CC(C)(C)c1cc(C#N)ccn1.CC(C)(C)c1cc(F)cc(C(C)(F)F)c1.CC(C)(C)c1cc(F)cc(C(F)(F)F)c1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)Oc1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1ncc(C(C)(F)F)s1.CC(F)(F)Oc1cccc(C(C)(C)C)c1.CCOc1cccc(C(C)(C)C)c1.CCOc1ccnc(C(C)(C)C)c1.CCc1cccc(C(C)C)c1
• InChI: InChI=1S/C13H20O.C13H20.C12H15F3.C12H16F2O.C12H18O.C12H18.C11H12F4.C11H13F3.C11H17NO.C11H16.C10H12N2.C8H11F2NS.3CH4/c1-10(2)14-12-8-6-7-11(9-12)13(3,4)5;1-10(2)11-7-6-8-12(9-11)13(3,4)5;1-11(2,3)8-5-9(12(4,14)15)7-10(13)6-8;1-11(2,3)9-6-5-7-10(8-9)15-12(4,13)14;1-5-13-11-8-6-7-10(9-11)12(2,3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-10(2,3)7-4-8(11(13,14)15)6-9(12)5-7;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-5-13-9-6-7-12-10(8-9)11(2,3)4;1-4-10-6-5-7-11(8-10)9(2)3;1-10(2,3)9-6-8(7-11)4-5-12-9;1-5(2)7-11-4-6(12-7)8(3,9)10;;;/h6-10H,1-5H3;6-10H,1-5H3;5-7H,1-4H3;5-8H,1-4H3;6-9H,5H2,1-4H3;5-10H,1-4H3;4-6H,1-3H3;4-7H,1-3H3;6-8H,5H2,1-4H3;5-9H,4H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;3*1H4
• InChIKey: TYFUGMIRSYEWQE-UHFFFAOYSA-N
• XLogP: 45.24
• TPSA: 99.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2289.19
LogP ≤ 5	45.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane?

The IUPAC name of 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane (CID 161019973) is 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane.

What is the SMILES notation for 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane?

The canonical SMILES for 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane is C.C.C.CC(C)(C)c1cc(C#N)ccn1.CC(C)(C)c1cc(F)cc(C(C)(F)F)c1.CC(C)(C)c1cc(F)cc(C(F)(F)F)c1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)Oc1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1ncc(C(C)(F)F)s1.CC(F)(F)Oc1cccc(C(C)(C)C)c1.CCOc1cccc(C(C)(C)C)c1.CCOc1ccnc(C(C)(C)C)c1.CCc1cccc(C(C)C)c1.

What is the InChIKey of 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane?

The InChIKey is TYFUGMIRSYEWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C13H20.C12H15F3.C12H16F2O.C12H18O.C12H18.C11H12F4.C11H13F3.C11H17NO.C11H16.C10H12N2.C8H11F2NS.3CH4/c1-10(2)14-12-8-6-7-11(9-12)13(3,4)5;1-10(2)11-7-6-8-12(9-11)13(3,4)5;1-11(2,3)8-5-9(12(4,14)15)7-10(13)6-8;1-11(2,3)9-6-5-7-10(8-9)15-12(4,13)14;1-5-13-11-8-6-7-10(9-11)12(2,3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-10(2,3)7-4-8(11(13,14)15)6-9(12)5-7;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-5-13-9-6-7-12-10(8-9)11(2,3)4;1-4-10-6-5-7-11(8-10)9(2)3;1-10(2,3)9-6-8(7-11)4-5-12-9;1-5(2)7-11-4-6(12-7)8(3,9)10;;;/h6-10H,1-5H3;6-10H,1-5H3;5-7H,1-4H3;5-8H,1-4H3;6-9H,5H2,1-4H3;5-10H,1-4H3;4-6H,1-3H3;4-7H,1-3H3;6-8H,5H2,1-4H3;5-9H,4H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;3*1H4.

What are the key properties of 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane?

1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane has a molecular weight of 2289.19 g/mol, XLogP of 45.24, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-(1,1-difluoroethyl)-5-fluorobenzene;1-tert-butyl-3-ethoxybenzene;2-tert-butyl-4-ethoxypyridine;1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene;1-tert-butyl-3-propan-2-ylbenzene;1-tert-butyl-3-propan-2-yloxybenzene;2-tert-butylpyridine-4-carbonitrile;1-tert-butyl-3-(trifluoromethyl)benzene;5-(1,1-difluoroethyl)-2-propan-2-yl-1,3-thiazole;1,3-di(propan-2-yl)benzene;1-ethyl-3-propan-2-ylbenzene;methane is sourced from PubChem (CID 161019973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).