cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine

C117H168F11N9O2 — CID 157431549

About cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine

cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine (PubChem CID 157431549) has the molecular formula C117H168F11N9O2 and a molecular weight of 1941.67 g/mol. Its IUPAC name is cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine
• PubChem CID: 157431549
• Molecular Formula: C117H168F11N9O2
• Molecular Weight: 1941.67 g/mol
• Exact Mass: 1940.31
• IUPAC Name: cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine
• SMILES: C=C1C=CC(C(C)C)=CN1C(F)F.CC.CC(C)C1CC1.CC(C)C1CCCCC1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccnc1.CC(C)c1ccnc(C(F)(F)F)c1.CC(C)c1cnnc(C(F)(F)F)c1.COc1cc(C(C)C)ccn1.COc1cc(C(C)C)cnn1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C11H13F3.C10H13F2N.2C10H14.C9H10F3N.C9H13NO.C9H18.C9H12.C8H9F3N2.C8H12N2O.2C8H11N.C6H12.C2H6/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-7(2)9-5-4-8(3)13(6-9)10(11)12;2*1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-13-8(5-7)9(10,11)12;1-7(2)8-4-5-10-9(6-8)11-3;2*1-8(2)9-6-4-3-5-7-9;1-5(2)6-3-7(8(9,10)11)13-12-4-6;1-6(2)7-4-8(11-3)10-9-5-7;2*1-7(2)8-4-3-5-9-6-8;1-5(2)6-3-4-6;1-2/h4-7H,1-3H3;4-7,10H,3H2,1-2H3;2*4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;3-5H,1-2H3;4-6H,1-3H3;2*3-7H,1-2H3;5-6H,3-4H2,1-2H3;1-2H3
• InChIKey: BQPDUDXTWAIPCZ-UHFFFAOYSA-N
• XLogP: 36.69
• TPSA: 124.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1941.67
LogP ≤ 5	36.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine?

The IUPAC name of cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine (CID 157431549) is cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine.

What is the SMILES notation for cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine?

The canonical SMILES for cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine is C=C1C=CC(C(C)C)=CN1C(F)F.CC.CC(C)C1CC1.CC(C)C1CCCCC1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccnc1.CC(C)c1ccnc(C(F)(F)F)c1.CC(C)c1cnnc(C(F)(F)F)c1.COc1cc(C(C)C)ccn1.COc1cc(C(C)C)cnn1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C(F)(F)F.

What is the InChIKey of cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine?

The InChIKey is BQPDUDXTWAIPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.C10H13F2N.2C10H14.C9H10F3N.C9H13NO.C9H18.C9H12.C8H9F3N2.C8H12N2O.2C8H11N.C6H12.C2H6/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-7(2)9-5-4-8(3)13(6-9)10(11)12;2*1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-13-8(5-7)9(10,11)12;1-7(2)8-4-5-10-9(6-8)11-3;2*1-8(2)9-6-4-3-5-7-9;1-5(2)6-3-7(8(9,10)11)13-12-4-6;1-6(2)7-4-8(11-3)10-9-5-7;2*1-7(2)8-4-3-5-9-6-8;1-5(2)6-3-4-6;1-2/h4-7H,1-3H3;4-7,10H,3H2,1-2H3;2*4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;3-5H,1-2H3;4-6H,1-3H3;2*3-7H,1-2H3;5-6H,3-4H2,1-2H3;1-2H3.

What are the key properties of cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine?

cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine has a molecular weight of 1941.67 g/mol, XLogP of 36.69, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclohexane;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine;4-propan-2-yl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 157431549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).