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

C99H141F9N8O2 — CID 158199210

IUPACcumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine
SMILESC.C=C1C=CC(C(C)C)=CN1C(F)F.CC.CC(C)C1CC1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccnc1.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)cc1C(F)(F)F
InChIInChI=1S/C11H13F3.C10H13F2N.C10H14.C9H11F.C9H13NO.C9H12.C8H9F3N2.C8H12N2O.2C8H11N.C6H12.C2H6.CH4/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;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-5-10-9(6-8)11-3;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;4-8H,1-3H3;3-7H,1-2H3;4-7H,1-3H3;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;1H4
InChIKeyGASLVHULXUOCMG-UHFFFAOYSA-N
MW1646.25 g/mol
LogP30.71
Rot. Bonds14

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

cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine (PubChem CID 158199210) has the molecular formula C99H141F9N8O2 and a molecular weight of 1646.25 g/mol. Its IUPAC name is cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Namecumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine
PubChem CID158199210
Molecular FormulaC99H141F9N8O2
Molecular Weight1646.25 g/mol
Exact Mass1645.10
IUPAC Namecumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine
SMILESC.C=C1C=CC(C(C)C)=CN1C(F)F.CC.CC(C)C1CC1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccnc1.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)cc1C(F)(F)F
InChIInChI=1S/C11H13F3.C10H13F2N.C10H14.C9H11F.C9H13NO.C9H12.C8H9F3N2.C8H12N2O.2C8H11N.C6H12.C2H6.CH4/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;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-5-10-9(6-8)11-3;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;4-8H,1-3H3;3-7H,1-2H3;4-7H,1-3H3;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;1H4
InChIKeyGASLVHULXUOCMG-UHFFFAOYSA-N
XLogP30.71
TPSA111.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms118
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001646.25
LogP ≤ 530.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine?
The IUPAC name of cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine (CID 158199210) is cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine.
What is the SMILES notation for cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine?
The canonical SMILES for cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine is C.C=C1C=CC(C(C)C)=CN1C(F)F.CC.CC(C)C1CC1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccnc1.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)cc1C(F)(F)F.
What is the InChIKey of cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine?
The InChIKey is GASLVHULXUOCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.C10H13F2N.C10H14.C9H11F.C9H13NO.C9H12.C8H9F3N2.C8H12N2O.2C8H11N.C6H12.C2H6.CH4/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;1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-5-10-9(6-8)11-3;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;4-8H,1-3H3;3-7H,1-2H3;4-7H,1-3H3;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;1H4.
What are the key properties of cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine?
cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine has a molecular weight of 1646.25 g/mol, XLogP of 30.71, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-(difluoromethyl)-2-methylidene-5-propan-2-ylpyridine;ethane;1-fluoro-4-propan-2-ylbenzene;methane;3-methoxy-5-propan-2-ylpyridazine;2-methoxy-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;propan-2-ylcyclopropane;bis(3-propan-2-ylpyridine);5-propan-2-yl-3-(trifluoromethyl)pyridazine is sourced from PubChem (CID 158199210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).