1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene

C183H241F8N19O5S3 — CID 157291716

IUPAC1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene
SMILESCC(C)(C)Cc1ccc(-c2ccn(C(F)(F)F)n2)cc1.CC(C)(C)Cc1ccc(-n2cccn2)cc1.CC(C)(C)Cc1ccc(-n2ccnc2)cc1.CC(C)(C)Cc1ccc(-n2cnc3ccccc32)cc1.CC(C)(C)Cc1ccc(-n2cncn2)cc1.CC(C)(C)Cc1ccc(-n2nccn2)cc1.CC(C)(C)Cc1ccc(N2CCCC2)cc1.CC(C)(C)Cc1ccc2c(c1)CSC2.CC(C)(C)Cc1cccc(CS(=O)(=O)C(F)(F)F)c1.CC(C)(C)Cc1cnn(-c2ccccc2)c1.CC(C)Cc1cccc(OC(F)F)c1.CC(C)S(=O)(=O)Cc1cccc(CC(C)(C)C)c1.Cn1ccc(-c2ccc(CC(C)(C)C)cc2)n1
InChIInChI=1S/C18H20N2.C15H17F3N2.C15H20N2.C15H23N.C15H24O2S.3C14H18N2.C13H17F3O2S.2C13H17N3.C13H18S.C11H14F2O/c1-18(2,3)12-14-8-10-15(11-9-14)20-13-19-16-6-4-5-7-17(16)20;1-14(2,3)10-11-4-6-12(7-5-11)13-8-9-20(19-13)15(16,17)18;1-15(2,3)11-12-5-7-13(8-6-12)14-9-10-17(4)16-14;1-15(2,3)12-13-6-8-14(9-7-13)16-10-4-5-11-16;1-12(2)18(16,17)11-14-8-6-7-13(9-14)10-15(3,4)5;1-14(2,3)11-12-5-7-13(8-6-12)16-10-4-9-15-16;1-14(2,3)10-12-4-6-13(7-5-12)16-9-8-15-11-16;1-14(2,3)9-12-10-15-16(11-12)13-7-5-4-6-8-13;1-12(2,3)8-10-5-4-6-11(7-10)9-19(17,18)13(14,15)16;1-13(2,3)8-11-4-6-12(7-5-11)16-10-14-9-15-16;1-13(2,3)10-11-4-6-12(7-5-11)16-14-8-9-15-16;1-13(2,3)7-10-4-5-11-8-14-9-12(11)6-10;1-8(2)6-9-4-3-5-10(7-9)14-11(12)13/h4-11,13H,12H2,1-3H3;4-9H,10H2,1-3H3;5-10H,11H2,1-4H3;6-9H,4-5,10-12H2,1-3H3;6-9,12H,10-11H2,1-5H3;4-10H,11H2,1-3H3;4-9,11H,10H2,1-3H3;4-8,10-11H,9H2,1-3H3;4-7H,8-9H2,1-3H3;4-7,9-10H,8H2,1-3H3;4-9H,10H2,1-3H3;4-6H,7-9H2,1-3H3;3-5,7-8,11H,6H2,1-2H3
InChIKeyBAWOPDVNEMXQNT-UHFFFAOYSA-N
MW3035.25 g/mol
LogP47.69
Rot. Bonds30

About 1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene

1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene (PubChem CID 157291716) has the molecular formula C183H241F8N19O5S3 and a molecular weight of 3035.25 g/mol. Its IUPAC name is 1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene
PubChem CID157291716
Molecular FormulaC183H241F8N19O5S3
Molecular Weight3035.25 g/mol
Exact Mass3032.82
IUPAC Name1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene
SMILESCC(C)(C)Cc1ccc(-c2ccn(C(F)(F)F)n2)cc1.CC(C)(C)Cc1ccc(-n2cccn2)cc1.CC(C)(C)Cc1ccc(-n2ccnc2)cc1.CC(C)(C)Cc1ccc(-n2cnc3ccccc32)cc1.CC(C)(C)Cc1ccc(-n2cncn2)cc1.CC(C)(C)Cc1ccc(-n2nccn2)cc1.CC(C)(C)Cc1ccc(N2CCCC2)cc1.CC(C)(C)Cc1ccc2c(c1)CSC2.CC(C)(C)Cc1cccc(CS(=O)(=O)C(F)(F)F)c1.CC(C)(C)Cc1cnn(-c2ccccc2)c1.CC(C)Cc1cccc(OC(F)F)c1.CC(C)S(=O)(=O)Cc1cccc(CC(C)(C)C)c1.Cn1ccc(-c2ccc(CC(C)(C)C)cc2)n1
InChIInChI=1S/C18H20N2.C15H17F3N2.C15H20N2.C15H23N.C15H24O2S.3C14H18N2.C13H17F3O2S.2C13H17N3.C13H18S.C11H14F2O/c1-18(2,3)12-14-8-10-15(11-9-14)20-13-19-16-6-4-5-7-17(16)20;1-14(2,3)10-11-4-6-12(7-5-11)13-8-9-20(19-13)15(16,17)18;1-15(2,3)11-12-5-7-13(8-6-12)14-9-10-17(4)16-14;1-15(2,3)12-13-6-8-14(9-7-13)16-10-4-5-11-16;1-12(2)18(16,17)11-14-8-6-7-13(9-14)10-15(3,4)5;1-14(2,3)11-12-5-7-13(8-6-12)16-10-4-9-15-16;1-14(2,3)10-12-4-6-13(7-5-12)16-9-8-15-11-16;1-14(2,3)9-12-10-15-16(11-12)13-7-5-4-6-8-13;1-12(2,3)8-10-5-4-6-11(7-10)9-19(17,18)13(14,15)16;1-13(2,3)8-11-4-6-12(7-5-11)16-10-14-9-15-16;1-13(2,3)10-11-4-6-12(7-5-11)16-14-8-9-15-16;1-13(2,3)7-10-4-5-11-8-14-9-12(11)6-10;1-8(2)6-9-4-3-5-10(7-9)14-11(12)13/h4-11,13H,12H2,1-3H3;4-9H,10H2,1-3H3;5-10H,11H2,1-4H3;6-9H,4-5,10-12H2,1-3H3;6-9,12H,10-11H2,1-5H3;4-10H,11H2,1-3H3;4-9,11H,10H2,1-3H3;4-8,10-11H,9H2,1-3H3;4-7H,8-9H2,1-3H3;4-7,9-10H,8H2,1-3H3;4-9H,10H2,1-3H3;4-6H,7-9H2,1-3H3;3-5,7-8,11H,6H2,1-2H3
InChIKeyBAWOPDVNEMXQNT-UHFFFAOYSA-N
XLogP47.69
TPSA249.09 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003035.25
LogP ≤ 547.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene with MolForge

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Related Compounds

2-chloro-4-(2,2-dimethylpropyl)-1-phenylbenzene;1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;2-(2,2-dimethylpropyl)-9H-fluorene;5-(2,2-dimethylpropyl)-2-(3-fluorophenyl)phenol;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene;1,1,1-trifluoro-3,3-dimethylbutan-2-one;1,1,1-trifluoro-4,4-dimethylpentane;1,1,1-trifluoro-4,4-dimethylpentan-3-one
CID 157787101
2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-indol-3-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;docosakis(iridium);2-methyl-1H-acenaphthylen-1-ide;2-methylbenzimidazol-1-ide;2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;2-methylimidazol-3-ide;3-methylindazol-2-ide;2-methylindol-1-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methylpyrrol-1-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide
CID 159226774
1-[1-[[4-(Benzimidazol-1-yl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(difluoromethoxy)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(1,3-dihydro-2-benzothiophen-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenyltriazol-4-yl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfonylmethyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 161630930
4-Tert-butyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-(1,3-dihydro-2-benzothiophen-5-ylmethyl)-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(triazol-2-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfonylmethyl)phenyl]methyl]piperidine
CID 161718641
(1R)-7-[6-[1-[[(S)-tert-butylsulfinyl]methyl]cyclobutyl]-5-fluoro-3-pyridinyl]-1-[2-(difluoromethoxy)-6-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;(1R)-7-[6-[1-[[(S)-tert-butylsulfinyl]methyl]cyclobutyl]-5-fluoro-3-pyridinyl]-1-[2-(difluoromethoxy)-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 157967447

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene?
The IUPAC name of 1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene (CID 157291716) is 1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene.
What is the SMILES notation for 1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene?
The canonical SMILES for 1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene is CC(C)(C)Cc1ccc(-c2ccn(C(F)(F)F)n2)cc1.CC(C)(C)Cc1ccc(-n2cccn2)cc1.CC(C)(C)Cc1ccc(-n2ccnc2)cc1.CC(C)(C)Cc1ccc(-n2cnc3ccccc32)cc1.CC(C)(C)Cc1ccc(-n2cncn2)cc1.CC(C)(C)Cc1ccc(-n2nccn2)cc1.CC(C)(C)Cc1ccc(N2CCCC2)cc1.CC(C)(C)Cc1ccc2c(c1)CSC2.CC(C)(C)Cc1cccc(CS(=O)(=O)C(F)(F)F)c1.CC(C)(C)Cc1cnn(-c2ccccc2)c1.CC(C)Cc1cccc(OC(F)F)c1.CC(C)S(=O)(=O)Cc1cccc(CC(C)(C)C)c1.Cn1ccc(-c2ccc(CC(C)(C)C)cc2)n1.
What is the InChIKey of 1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene?
The InChIKey is BAWOPDVNEMXQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2.C15H17F3N2.C15H20N2.C15H23N.C15H24O2S.3C14H18N2.C13H17F3O2S.2C13H17N3.C13H18S.C11H14F2O/c1-18(2,3)12-14-8-10-15(11-9-14)20-13-19-16-6-4-5-7-17(16)20;1-14(2,3)10-11-4-6-12(7-5-11)13-8-9-20(19-13)15(16,17)18;1-15(2,3)11-12-5-7-13(8-6-12)14-9-10-17(4)16-14;1-15(2,3)12-13-6-8-14(9-7-13)16-10-4-5-11-16;1-12(2)18(16,17)11-14-8-6-7-13(9-14)10-15(3,4)5;1-14(2,3)11-12-5-7-13(8-6-12)16-10-4-9-15-16;1-14(2,3)10-12-4-6-13(7-5-12)16-9-8-15-11-16;1-14(2,3)9-12-10-15-16(11-12)13-7-5-4-6-8-13;1-12(2,3)8-10-5-4-6-11(7-10)9-19(17,18)13(14,15)16;1-13(2,3)8-11-4-6-12(7-5-11)16-10-14-9-15-16;1-13(2,3)10-11-4-6-12(7-5-11)16-14-8-9-15-16;1-13(2,3)7-10-4-5-11-8-14-9-12(11)6-10;1-8(2)6-9-4-3-5-10(7-9)14-11(12)13/h4-11,13H,12H2,1-3H3;4-9H,10H2,1-3H3;5-10H,11H2,1-4H3;6-9H,4-5,10-12H2,1-3H3;6-9,12H,10-11H2,1-5H3;4-10H,11H2,1-3H3;4-9,11H,10H2,1-3H3;4-8,10-11H,9H2,1-3H3;4-7H,8-9H2,1-3H3;4-7,9-10H,8H2,1-3H3;4-9H,10H2,1-3H3;4-6H,7-9H2,1-3H3;3-5,7-8,11H,6H2,1-2H3.
What are the key properties of 1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene?
1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene has a molecular weight of 3035.25 g/mol, XLogP of 47.69, 30 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-3-(2-methylpropyl)benzene;5-(2,2-dimethylpropyl)-1,3-dihydro-2-benzothiophene;1-[4-(2,2-dimethylpropyl)phenyl]benzimidazole;1-[4-(2,2-dimethylpropyl)phenyl]imidazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-methylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrazole;4-(2,2-dimethylpropyl)-1-phenylpyrazole;1-[4-(2,2-dimethylpropyl)phenyl]pyrrolidine;1-[4-(2,2-dimethylpropyl)phenyl]-1,2,4-triazole;2-[4-(2,2-dimethylpropyl)phenyl]triazole;3-[4-(2,2-dimethylpropyl)phenyl]-1-(trifluoromethyl)pyrazole;1-(2,2-dimethylpropyl)-3-(propan-2-ylsulfonylmethyl)benzene;1-(2,2-dimethylpropyl)-3-(trifluoromethylsulfonylmethyl)benzene is sourced from PubChem (CID 157291716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).