1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine

C₈₃H₉₅F₁₅N₁₀O₃S — CID 158895492

About 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine

1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine (PubChem CID 158895492) has the molecular formula C₈₃H₉₅F₁₅N₁₀O₃S and a molecular weight of 1597.78 g/mol. Its IUPAC name is 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine.

Molecular Properties

• Compound Name: 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine
• PubChem CID: 158895492
• Molecular Formula: C₈₃H₉₅F₁₅N₁₀O₃S
• Molecular Weight: 1597.78 g/mol
• Exact Mass: 1596.71
• IUPAC Name: 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine
• SMILES: CC(C)c1cc(F)c(F)cc1OC1CC1.CC(C)c1cc2cnccc2n(C)c1=O.CC(C)c1cccc2scnc12.CC(C)c1ncc2ccccc2c1C(F)(F)F.CC(C)c1nccnc1C(F)(F)F.COc1cc(F)cnc1C(C)C.Cc1cc(C(F)(F)F)c(C(C)C)nn1.Cc1ccnc(C(C)C)c1C(F)(F)F
• InChI: InChI=1S/C13H12F3N.C12H14F2O.C12H14N2O.C10H12F3N.C10H11NS.C9H11F3N2.C9H12FNO.C8H9F3N2/c1-8(2)12-11(13(14,15)16)10-6-4-3-5-9(10)7-17-12;1-7(2)9-5-10(13)11(14)6-12(9)15-8-3-4-8;1-8(2)10-6-9-7-13-5-4-11(9)14(3)12(10)15;1-6(2)9-8(10(11,12)13)7(3)4-5-14-9;1-7(2)8-4-3-5-9-10(8)11-6-12-9;1-5(2)8-7(9(10,11)12)4-6(3)13-14-8;1-6(2)9-8(12-3)4-7(10)5-11-9;1-5(2)6-7(8(9,10)11)13-4-3-12-6/h3-8H,1-2H3;5-8H,3-4H2,1-2H3;4-8H,1-3H3;4-6H,1-3H3;3-7H,1-2H3;4-5H,1-3H3;4-6H,1-3H3;3-5H,1-2H3
• InChIKey: JETXZOMFNUNORA-UHFFFAOYSA-N
• XLogP: 24.91
• TPSA: 156.47 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.78
LogP ≤ 5	24.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine?

The IUPAC name of 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine (CID 158895492) is 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine.

What is the SMILES notation for 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine?

The canonical SMILES for 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine is CC(C)c1cc(F)c(F)cc1OC1CC1.CC(C)c1cc2cnccc2n(C)c1=O.CC(C)c1cccc2scnc12.CC(C)c1ncc2ccccc2c1C(F)(F)F.CC(C)c1nccnc1C(F)(F)F.COc1cc(F)cnc1C(C)C.Cc1cc(C(F)(F)F)c(C(C)C)nn1.Cc1ccnc(C(C)C)c1C(F)(F)F.

What is the InChIKey of 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine?

The InChIKey is JETXZOMFNUNORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N.C12H14F2O.C12H14N2O.C10H12F3N.C10H11NS.C9H11F3N2.C9H12FNO.C8H9F3N2/c1-8(2)12-11(13(14,15)16)10-6-4-3-5-9(10)7-17-12;1-7(2)9-5-10(13)11(14)6-12(9)15-8-3-4-8;1-8(2)10-6-9-7-13-5-4-11(9)14(3)12(10)15;1-6(2)9-8(10(11,12)13)7(3)4-5-14-9;1-7(2)8-4-3-5-9-10(8)11-6-12-9;1-5(2)8-7(9(10,11)12)4-6(3)13-14-8;1-6(2)9-8(12-3)4-7(10)5-11-9;1-5(2)6-7(8(9,10)11)13-4-3-12-6/h3-8H,1-2H3;5-8H,3-4H2,1-2H3;4-8H,1-3H3;4-6H,1-3H3;3-7H,1-2H3;4-5H,1-3H3;4-6H,1-3H3;3-5H,1-2H3.

What are the key properties of 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine?

1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine has a molecular weight of 1597.78 g/mol, XLogP of 24.91, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;5-fluoro-3-methoxy-2-propan-2-ylpyridine;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;6-methyl-3-propan-2-yl-4-(trifluoromethyl)pyridazine;4-methyl-2-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-4-(trifluoromethyl)isoquinoline;2-propan-2-yl-3-(trifluoromethyl)pyrazine is sourced from PubChem (CID 158895492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158895492 — identifiers, structure, computed properties (public domain)

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