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

C94H138F4N14O4 — CID 158602796

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;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
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.COc1nc(C(C)C)cnc1C(C)C
InChIInChI=1S/C14H18F2O.C14H20N2.C13H16F2O2.C13H19N3.C11H18N2O.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)9-6-12-10(8(3)4)11(13-9)14-5;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;6-8H,1-5H3;2*5-8H,1-4H3;5-7H,1-4H3
InChIKeyHVVTYPAVVJIVDB-UHFFFAOYSA-N
MW1604.22 g/mol
LogP26.00
Rot. Bonds17

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;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

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 (PubChem CID 158602796) has the molecular formula C94H138F4N14O4 and a molecular weight of 1604.22 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;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.

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;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
PubChem CID158602796
Molecular FormulaC94H138F4N14O4
Molecular Weight1604.22 g/mol
Exact Mass1603.10
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;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
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.COc1nc(C(C)C)cnc1C(C)C
InChIInChI=1S/C14H18F2O.C14H20N2.C13H16F2O2.C13H19N3.C11H18N2O.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)9-6-12-10(8(3)4)11(13-9)14-5;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;6-8H,1-5H3;2*5-8H,1-4H3;5-7H,1-4H3
InChIKeyHVVTYPAVVJIVDB-UHFFFAOYSA-N
XLogP26.00
TPSA201.46 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001604.22
LogP ≤ 526.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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;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 with MolForge

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Related Compounds

2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;5,7-dimethyl-4-propan-2-yl-2,3-dihydro-1H-indene;2-ethyl-3-methyl-4-propan-2-yl-1,7-naphthyridine;3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;4-propan-2-yl-2,1,3-benzoxadiazole;5-propan-2-yl-3,4-dihydro-1H-isochromene;5-propan-2-ylphthalazine;4-propan-2-ylpyrazolo[1,5-a]pyridine;5-propan-2-ylquinazoline
CID 157572829
cumene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;[(3S)-2-methylpentan-3-yl]benzene;(2-methyl-1-phenylpropyl)benzene;1-methyl-3-propan-2-ylindazole;4-methyl-3-(3-propan-2-ylphenyl)-1,2,4-triazole;5-methyl-3-propan-2-yl-1H-pyrazole;3-methyl-5-propan-2-ylpyridine;1-(2-methylpropyl)-2-(trifluoromethoxy)benzene;1-phenoxy-2-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;(4S)-4-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylisoquinoline;3-(3-propan-2-ylphenoxy)oxetane;3-propan-2-yl-5-propan-2-yloxypyridine
CID 157727498
cumene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;[(3S)-2-methylpentan-3-yl]benzene;(2-methyl-1-phenylpropyl)benzene;1-methyl-3-propan-2-ylindazole;4-methyl-3-(3-propan-2-ylphenyl)-1,2,4-triazole;5-methyl-3-propan-2-yl-1H-pyrazole;3-methyl-5-propan-2-ylpyridine;[2-methyl-1-(trifluoromethoxy)propyl]benzene;1-phenoxy-2-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;(4S)-4-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylisoquinoline;3-(3-propan-2-ylphenoxy)oxetane;3-propan-2-yl-5-propan-2-yloxypyridine
CID 157929457
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;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-4,7-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
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
2,4-dimethyl-5-propan-2-ylpyrimidine;2-ethyl-4-methyl-6-propan-2-ylpyrimidine;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole;5-fluoro-4-propan-2-ylquinazoline;6-fluoro-4-propan-2-ylquinazoline;7-fluoro-4-propan-2-ylquinazoline;8-fluoro-4-propan-2-ylquinazoline;6-fluoro-2-propan-2-ylquinoxaline;methane;3-methyl-5-(oxan-4-yl)-2-propan-2-ylpyrazine;1-methyl-6-propan-2-ylpyrazolo[3,4-b]pyrazine;2-methyl-4-propan-2-ylquinazoline;1-propan-2-ylisoquinoline;4-propan-2-ylisoquinoline;8-propan-2-yl-1,7-naphthyridine;6-propan-2-yl-1H-pyrazolo[3,4-b]pyrazine;8-propan-2-ylpyrido[2,3-b]pyrazine;8-propan-2-ylpyrido[3,4-b]pyrazine;4-propan-2-ylquinoline;1-propan-2-yl-4-(trifluoromethoxy)benzene;4-propan-2-yl-8-(trifluoromethyl)quinazoline
CID 161798511
(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

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;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?
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;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) 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;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.
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;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?
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;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 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.COc1nc(C(C)C)cnc1C(C)C.
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;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?
The InChIKey is HVVTYPAVVJIVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O.C14H20N2.C13H16F2O2.C13H19N3.C11H18N2O.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)9-6-12-10(8(3)4)11(13-9)14-5;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;6-8H,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;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?
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 has a molecular weight of 1604.22 g/mol, XLogP of 26.00, 17 rotatable bonds, 0 hydrogen bond donors, and 18 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;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 is sourced from PubChem (CID 158602796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).