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;bis(2,5-di(propan-2-yl)pyridine);1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole

C86H123F4N9O3 — CID 162107615

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;bis(2,5-di(propan-2-yl)pyridine);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)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1cnc(C(C)C)cn1
InChIInChI=1S/C14H18F2O.C14H20N2.C13H16F2O2.C13H19N3.2C11H17N.C10H16N2/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;2*1-8(2)10-5-6-11(9(3)4)12-7-10;1-7(2)9-5-12-10(6-11-9)8(3)4/h5-6,8-9H,7H2,1-4H3;6-10H,1-5H3;5-8H,1-4H3;6-9H,1-5H3;2*5-9H,1-4H3;5-8H,1-4H3
InChIKeyZFSHEAZCMAIWIN-UHFFFAOYSA-N
MW1406.98 g/mol
LogP25.09
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;bis(2,5-di(propan-2-yl)pyridine);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;bis(2,5-di(propan-2-yl)pyridine);1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole (PubChem CID 162107615) has the molecular formula C86H123F4N9O3 and a molecular weight of 1406.98 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;bis(2,5-di(propan-2-yl)pyridine);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;bis(2,5-di(propan-2-yl)pyridine);1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole
PubChem CID162107615
Molecular FormulaC86H123F4N9O3
Molecular Weight1406.98 g/mol
Exact Mass1405.97
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;bis(2,5-di(propan-2-yl)pyridine);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)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1cnc(C(C)C)cn1
InChIInChI=1S/C14H18F2O.C14H20N2.C13H16F2O2.C13H19N3.2C11H17N.C10H16N2/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;2*1-8(2)10-5-6-11(9(3)4)12-7-10;1-7(2)9-5-12-10(6-11-9)8(3)4/h5-6,8-9H,7H2,1-4H3;6-10H,1-5H3;5-8H,1-4H3;6-9H,1-5H3;2*5-9H,1-4H3;5-8H,1-4H3
InChIKeyZFSHEAZCMAIWIN-UHFFFAOYSA-N
XLogP25.09
TPSA127.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.98
LogP ≤ 525.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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;bis(2,5-di(propan-2-yl)pyridine);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

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;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
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
(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;(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 162095653
1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine
CID 171426243
1-[2,6-di(propan-2-yl)phenyl]-2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine
CID 171426317
4-ethyl-2-propan-2-ylpyridine;methane;1-methyl-5-propan-2-ylindole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;6-propan-2-ylquinoxaline
CID 157610977
1-[2-(2,6-Dimethylphenoxy)ethyl]-2-(piperidin-1-ylmethyl)benzimidazole;1-[2-(2-methoxyphenoxy)ethyl]-2-(piperidin-1-ylmethyl)benzimidazole;1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-(piperidin-1-ylmethyl)benzimidazole
CID 157799577
6-[[5-(1,3-Benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 157923504
4-ethyl-2-propan-2-ylpyridine;1-methyl-5-propan-2-ylindole;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;6-propan-2-ylquinoxaline
CID 159154681

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;bis(2,5-di(propan-2-yl)pyridine);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;bis(2,5-di(propan-2-yl)pyridine);1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole (CID 162107615) 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;bis(2,5-di(propan-2-yl)pyridine);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;bis(2,5-di(propan-2-yl)pyridine);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;bis(2,5-di(propan-2-yl)pyridine);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)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1cnc(C(C)C)cn1.
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;bis(2,5-di(propan-2-yl)pyridine);1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole?
The InChIKey is ZFSHEAZCMAIWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O.C14H20N2.C13H16F2O2.C13H19N3.2C11H17N.C10H16N2/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;2*1-8(2)10-5-6-11(9(3)4)12-7-10;1-7(2)9-5-12-10(6-11-9)8(3)4/h5-6,8-9H,7H2,1-4H3;6-10H,1-5H3;5-8H,1-4H3;6-9H,1-5H3;2*5-9H,1-4H3;5-8H,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;bis(2,5-di(propan-2-yl)pyridine);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;bis(2,5-di(propan-2-yl)pyridine);1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole has a molecular weight of 1406.98 g/mol, XLogP of 25.09, 14 rotatable bonds, 0 hydrogen bond donors, and 12 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;bis(2,5-di(propan-2-yl)pyridine);1-methyl-4,7-di(propan-2-yl)benzimidazole;1-methyl-4,7-di(propan-2-yl)benzotriazole is sourced from PubChem (CID 162107615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).