2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole

C83H120F4N12O3 — CID 161443939

IUPAC2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole
SMILESCC(C)c1ccc(C(C)C)c2c1OC(F)(F)O2.CC(C)c1ccc(C(C)C)c2c1OCC2(F)F.CC(C)c1ccc(C(C)C)c2c1ncn2C.CC(C)c1ccc(C(C)C)c2c1nnn2C.CC(C)c1ccc(C(C)C)nn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)nn1
InChIInChI=1S/C14H18F2O.C14H20N2.C13H16F2O2.C13H19N3.2C10H16N2.C9H15N3/c1-8(2)10-5-6-11(9(3)4)13-12(10)14(15,16)7-17-13;1-9(2)11-6-7-12(10(3)4)14-13(11)15-8-16(14)5;1-7(2)9-5-6-10(8(3)4)12-11(9)16-13(14,15)17-12;1-8(2)10-6-7-11(9(3)4)13-12(10)14-15-16(13)5;1-7(2)9-5-12-10(6-11-9)8(3)4;1-7(2)9-5-6-10(8(3)4)12-11-9;1-6(2)8-5-10-9(7(3)4)12-11-8/h5-6,8-9H,7H2,1-4H3;6-10H,1-5H3;5-8H,1-4H3;6-9H,1-5H3;2*5-8H,1-4H3;5-7H,1-4H3
InChIKeyVZQKQBBTYWGAKC-UHFFFAOYSA-N
MW1409.95 g/mol
LogP23.27
Rot. Bonds14

About 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole

2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole (PubChem CID 161443939) has the molecular formula C83H120F4N12O3 and a molecular weight of 1409.95 g/mol. Its IUPAC name is 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole.

Molecular Properties

Compound Name2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole
PubChem CID161443939
Molecular FormulaC83H120F4N12O3
Molecular Weight1409.95 g/mol
Exact Mass1408.95
IUPAC Name2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole
SMILESCC(C)c1ccc(C(C)C)c2c1OC(F)(F)O2.CC(C)c1ccc(C(C)C)c2c1OCC2(F)F.CC(C)c1ccc(C(C)C)c2c1ncn2C.CC(C)c1ccc(C(C)C)c2c1nnn2C.CC(C)c1ccc(C(C)C)nn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)nn1
InChIInChI=1S/C14H18F2O.C14H20N2.C13H16F2O2.C13H19N3.2C10H16N2.C9H15N3/c1-8(2)10-5-6-11(9(3)4)13-12(10)14(15,16)7-17-13;1-9(2)11-6-7-12(10(3)4)14-13(11)15-8-16(14)5;1-7(2)9-5-6-10(8(3)4)12-11(9)16-13(14,15)17-12;1-8(2)10-6-7-11(9(3)4)13-12(10)14-15-16(13)5;1-7(2)9-5-12-10(6-11-9)8(3)4;1-7(2)9-5-6-10(8(3)4)12-11-9;1-6(2)8-5-10-9(7(3)4)12-11-8/h5-6,8-9H,7H2,1-4H3;6-10H,1-5H3;5-8H,1-4H3;6-9H,1-5H3;2*5-8H,1-4H3;5-7H,1-4H3
InChIKeyVZQKQBBTYWGAKC-UHFFFAOYSA-N
XLogP23.27
TPSA166.45 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.95
LogP ≤ 523.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole with MolForge

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Related Compounds

(8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 58105125
(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 58105180
2,2-Difluoro-4-methyl-1,3-benzodioxole;5,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylpyrazolo[4,5-c]pyridine;3-methylimidazo[1,2-a]pyridine;1-methylindazole;8-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 157534491
4-Cyclopropyl-1-[3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]phenyl]imidazole;5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-2,2-difluoro-1,3-benzodioxole;3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole;1-[2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]phenyl]-2-methylimidazole;3-[2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]phenyl]pyridine;3-[3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]phenyl]pyridine;2-[3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]phenyl]pyrimidine;1-[2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]phenyl]-1,2,4-triazole
CID 158512005
2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole
CID 158602796
2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;methane;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole
CID 158994053
2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine
CID 159467497
2,2-Difluoro-4-methyl-1,3-benzodioxole;3,7-dimethylimidazo[1,2-a]pyrimidine;3,7-dimethylimidazo[1,2-b][1,2,4]triazine;1,6-dimethylpyrazolo[4,5-c]pyridine;1-hydroxy-2-methylpyridin-1-ium;1-methylindazole;7-methyl-2-methylidene-1,3-dihydroimidazo[4,5-c]pyridine;2,3,5-trimethylpyrazine;2,4,5-trimethylpyrimidine;1,2-xylene
CID 159566807
2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine;1-methyl-4,7-di(propan-2-yl)benzotriazole
CID 159704883
2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;1-methyl-4,7-di(propan-2-yl)benzotriazole
CID 159809387
(8R)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-8-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 159913893
7-(Difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazine;2-(3-fluoro-4-methoxyphenyl)-7-(trifluoromethyl)imidazo[1,5-b]pyridazine;2-(3-methoxy-4-methylphenyl)-7-methylimidazo[1,5-b]pyridazine;2-(4-methoxy-2-methylphenyl)-7-(trifluoromethyl)imidazo[1,5-b]pyridazine
CID 161575707

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole?
The IUPAC name of 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole (CID 161443939) is 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole.
What is the SMILES notation for 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole?
The canonical SMILES for 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole is CC(C)c1ccc(C(C)C)c2c1OC(F)(F)O2.CC(C)c1ccc(C(C)C)c2c1OCC2(F)F.CC(C)c1ccc(C(C)C)c2c1ncn2C.CC(C)c1ccc(C(C)C)c2c1nnn2C.CC(C)c1ccc(C(C)C)nn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)nn1.
What is the InChIKey of 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole?
The InChIKey is VZQKQBBTYWGAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O.C14H20N2.C13H16F2O2.C13H19N3.2C10H16N2.C9H15N3/c1-8(2)10-5-6-11(9(3)4)13-12(10)14(15,16)7-17-13;1-9(2)11-6-7-12(10(3)4)14-13(11)15-8-16(14)5;1-7(2)9-5-6-10(8(3)4)12-11(9)16-13(14,15)17-12;1-8(2)10-6-7-11(9(3)4)13-12(10)14-15-16(13)5;1-7(2)9-5-12-10(6-11-9)8(3)4;1-7(2)9-5-6-10(8(3)4)12-11-9;1-6(2)8-5-10-9(7(3)4)12-11-8/h5-6,8-9H,7H2,1-4H3;6-10H,1-5H3;5-8H,1-4H3;6-9H,1-5H3;2*5-8H,1-4H3;5-7H,1-4H3.
What are the key properties of 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole?
2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole has a molecular weight of 1409.95 g/mol, XLogP of 23.27, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole is sourced from PubChem (CID 161443939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).