1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene

C190H253F6N9O2 — CID 158595984

IUPAC1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene
SMILESC.CC(C)c1cccc(-n2cccn2)c1.CC(C)c1cccc(-n2ccnn2)c1.CC(C)c1cccc(-n2cncn2)c1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(F)(F)F)c1.COC(=O)c1cccc(C(C)C)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C12H14N2.C12H18.C11H13F3.2C11H13N3.C11H14O2.C11H16.C10H11F3.C10H11N.9C10H14.CH4/c1-10(2)11-5-3-6-12(9-11)14-8-4-7-13-14;1-9(2)11-6-5-7-12(8-11)10(3)4;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-9(2)10-4-3-5-11(6-10)14-8-12-7-13-14;1-9(2)10-4-3-5-11(8-10)14-7-6-12-13-14;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)11-6-5-9(3)10(4)7-11;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-8(2)10-5-3-4-9(6-10)7-11;4*1-8(2)10-6-4-9(3)5-7-10;5*1-8(2)10-6-4-5-9(3)7-10;/h3-10H,1-2H3;5-10H,1-4H3;4-7H,1-3H3;2*3-9H,1-2H3;4-8H,1-3H3;5-8H,1-4H3;3-7H,1-2H3;3-6,8H,1-2H3;9*4-8H,1-3H3;1H4
InChIKeyHVAKUZKMZHUTFX-UHFFFAOYSA-N
MW2809.16 g/mol
LogP57.08
Rot. Bonds23

About 1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene

1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene (PubChem CID 158595984) has the molecular formula C190H253F6N9O2 and a molecular weight of 2809.16 g/mol. Its IUPAC name is 1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene
PubChem CID158595984
Molecular FormulaC190H253F6N9O2
Molecular Weight2809.16 g/mol
Exact Mass2806.99
IUPAC Name1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene
SMILESC.CC(C)c1cccc(-n2cccn2)c1.CC(C)c1cccc(-n2ccnn2)c1.CC(C)c1cccc(-n2cncn2)c1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(F)(F)F)c1.COC(=O)c1cccc(C(C)C)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C12H14N2.C12H18.C11H13F3.2C11H13N3.C11H14O2.C11H16.C10H11F3.C10H11N.9C10H14.CH4/c1-10(2)11-5-3-6-12(9-11)14-8-4-7-13-14;1-9(2)11-6-5-7-12(8-11)10(3)4;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-9(2)10-4-3-5-11(6-10)14-8-12-7-13-14;1-9(2)10-4-3-5-11(8-10)14-7-6-12-13-14;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)11-6-5-9(3)10(4)7-11;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-8(2)10-5-3-4-9(6-10)7-11;4*1-8(2)10-6-4-9(3)5-7-10;5*1-8(2)10-6-4-5-9(3)7-10;/h3-10H,1-2H3;5-10H,1-4H3;4-7H,1-3H3;2*3-9H,1-2H3;4-8H,1-3H3;5-8H,1-4H3;3-7H,1-2H3;3-6,8H,1-2H3;9*4-8H,1-3H3;1H4
InChIKeyHVAKUZKMZHUTFX-UHFFFAOYSA-N
XLogP57.08
TPSA129.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002809.16
LogP ≤ 557.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene with MolForge

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Related Compounds

N,N-dimethyl-4-propan-2-ylbenzamide;4,4-dimethyl-1-propan-2-ylcyclohexene;1-ethyl-4-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);tris(1-methyl-4-propan-2-ylbenzene);1-methyl-2-(4-propan-2-ylphenyl)imidazole;1-phenyl-4-propan-2-ylbenzene;2-(3-propan-2-ylphenyl)acetonitrile;1-(3-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)pyrazole;1-(4-propan-2-ylphenyl)pyrazole;2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethanol
CID 158443461
Methyl 4-[2-[4-[1-(2,6-dimethylpyrazolo[3,4-b]pyridin-5-yl)-5-methyl-4-propan-2-ylpyrazol-3-yl]indazol-2-yl]ethyl]-2-methylbenzoate
CID 177986301

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene?
The IUPAC name of 1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene (CID 158595984) is 1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene is C.CC(C)c1cccc(-n2cccn2)c1.CC(C)c1cccc(-n2ccnn2)c1.CC(C)c1cccc(-n2cncn2)c1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(F)(F)F)c1.COC(=O)c1cccc(C(C)C)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.
What is the InChIKey of 1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene?
The InChIKey is HVAKUZKMZHUTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.C12H18.C11H13F3.2C11H13N3.C11H14O2.C11H16.C10H11F3.C10H11N.9C10H14.CH4/c1-10(2)11-5-3-6-12(9-11)14-8-4-7-13-14;1-9(2)11-6-5-7-12(8-11)10(3)4;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-9(2)10-4-3-5-11(6-10)14-8-12-7-13-14;1-9(2)10-4-3-5-11(8-10)14-7-6-12-13-14;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)11-6-5-9(3)10(4)7-11;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-8(2)10-5-3-4-9(6-10)7-11;4*1-8(2)10-6-4-9(3)5-7-10;5*1-8(2)10-6-4-5-9(3)7-10;/h3-10H,1-2H3;5-10H,1-4H3;4-7H,1-3H3;2*3-9H,1-2H3;4-8H,1-3H3;5-8H,1-4H3;3-7H,1-2H3;3-6,8H,1-2H3;9*4-8H,1-3H3;1H4.
What are the key properties of 1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene?
1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene has a molecular weight of 2809.16 g/mol, XLogP of 57.08, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;methane;pentakis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrazole;1-(3-propan-2-ylphenyl)triazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 158595984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).