2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene

C114H149Cl2F3N8O4 — CID 158898147

IUPAC2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cc2ccccc2c(C(=O)Cc2ccccc2)c1O.CC(C)(C)c1ccc2c(c1)NC(=O)C2.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1nc2ccccc2[nH]1.COc1cc(Cl)c(C)cc1C(C)(C)C.Cc1cc(C(C)(C)C)n[nH]1.Cc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C22H22O2.C12H17ClO.C12H15NO.C11H15Cl.C11H13F3.C11H14N2.3C9H13N.C8H14N2/c1-22(2,3)18-14-16-11-7-8-12-17(16)20(21(18)24)19(23)13-15-9-5-4-6-10-15;1-8-6-9(12(2,3)4)11(14-5)7-10(8)13;1-12(2,3)9-5-4-8-6-11(14)13-10(8)7-9;1-8-5-6-9(12)7-10(8)11(2,3)4;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-6-5-7(10-9-6)8(2,3)4/h4-12,14,24H,13H2,1-3H3;6-7H,1-5H3;4-5,7H,6H2,1-3H3,(H,13,14);5-7H,1-4H3;4-7H,1-3H3;4-7H,1-3H3,(H,12,13);3*4-7H,1-3H3;5H,1-4H3,(H,9,10)
InChIKeyJFCCMSMYXYRFPX-UHFFFAOYSA-N
MW1823.40 g/mol
LogP31.66
Rot. Bonds4

About 2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene

2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene (PubChem CID 158898147) has the molecular formula C114H149Cl2F3N8O4 and a molecular weight of 1823.40 g/mol. Its IUPAC name is 2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
PubChem CID158898147
Molecular FormulaC114H149Cl2F3N8O4
Molecular Weight1823.40 g/mol
Exact Mass1821.10
IUPAC Name2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cc2ccccc2c(C(=O)Cc2ccccc2)c1O.CC(C)(C)c1ccc2c(c1)NC(=O)C2.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1nc2ccccc2[nH]1.COc1cc(Cl)c(C)cc1C(C)(C)C.Cc1cc(C(C)(C)C)n[nH]1.Cc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C22H22O2.C12H17ClO.C12H15NO.C11H15Cl.C11H13F3.C11H14N2.3C9H13N.C8H14N2/c1-22(2,3)18-14-16-11-7-8-12-17(16)20(21(18)24)19(23)13-15-9-5-4-6-10-15;1-8-6-9(12(2,3)4)11(14-5)7-10(8)13;1-12(2,3)9-5-4-8-6-11(14)13-10(8)7-9;1-8-5-6-9(12)7-10(8)11(2,3)4;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-6-5-7(10-9-6)8(2,3)4/h4-12,14,24H,13H2,1-3H3;6-7H,1-5H3;4-5,7H,6H2,1-3H3,(H,13,14);5-7H,1-4H3;4-7H,1-3H3;4-7H,1-3H3,(H,12,13);3*4-7H,1-3H3;5H,1-4H3,(H,9,10)
InChIKeyJFCCMSMYXYRFPX-UHFFFAOYSA-N
XLogP31.66
TPSA171.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001823.40
LogP ≤ 531.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene with MolForge

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Related Compounds

2-chloro-1-methoxy-3-propan-2-ylbenzene;2-chloro-5-propan-2-ylphenol;1,3-dimethyl-5-propan-2-ylbenzene;4,5-di(propan-2-yl)-1H-pyrazole;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-fluoro-3-propan-2-ylpyridine;3-fluoro-4-propan-2-ylpyridine;1-methoxy-4-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methyl-2-propan-2-ylimidazole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylphenol;2-methyl-6-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyrrole;4-phenyl-2-propan-2-ylpyridine;2-propan-2-ylbenzonitrile;2-propan-2-yl-1H-indole;1-(3-propan-2-ylphenyl)ethanone;3-(2-propan-2-ylphenyl)pyridine;5-propan-2-ylpyridine-2-carbonitrile;2-propan-2-ylpyrimidine;7-propan-2-ylquinoline;4-propan-2-yl-3-(trifluoromethyl)pyridine
CID 160281062
N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-chlorobenzamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-4-chloro-2-methoxybenzamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-fluorobenzamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-methoxy-4-methylbenzamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-(trifluoromethoxy)benzamide;N-[5-(4,6-dimethyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2,6-difluorobenzamide
CID 161299675
2-chloro-6-methylnaphthalene;6-chloro-1-methylnaphthalene;7-chloro-1-methylnaphthalene;2-fluoro-N'-hydroxy-5-methylbenzenecarboximidamide;2-hydroxy-5-methoxy-N-pyridin-4-ylbenzamide;bis(6-methyl-1H-benzimidazole);5-methyl-1H-indazole;6-methyl-1H-indazole;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;7-methylisoquinoline-6-carboxamide;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine;3-methylquinoline;4-methylquinoline;5-methylquinoline;6-methylquinoline;7-methylquinoline;6-methylquinoxaline;toluene
CID 157867880
N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2,6-dimethylbenzamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-methoxy-6-methylbenzamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2,4,6-trichlorobenzamide;2,6-difluoro-N-[5-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;2,6-difluoro-N-[5-[5-hydroxy-4-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;2,6-difluoro-N-[5-(5-phenyl-1H-imidazol-2-yl)-1H-pyrazol-4-yl]benzamide
CID 159016182
1-amino-7-methylisoquinoline-6-carboxamide;6-(aminomethyl)-7-methylisoquinolin-1-amine;2-chloro-3-methylnaphthalene;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;6-chloro-1-methylnaphthalene;7-chloro-1-methylnaphthalene;2-fluoro-N'-hydroxy-5-methylbenzenecarboximidamide;2-fluoro-3-methylnaphthalene;5-methoxy-2-methyl-N-pyridin-4-ylbenzamide;bis(6-methyl-1H-benzimidazole);5-methyl-1H-indazole;6-methyl-1H-indazole;3-methylnaphthalene-2-carboxamide;(3-methylnaphthalen-2-yl)methanamine;3-methylquinoline;4-methylquinoline;6-methylquinoline;7-methylquinoline;6-methylquinoxaline;toluene
CID 159286747
1-amino-7-methylisoquinoline-6-carboxamide;6-(aminomethyl)-7-methylisoquinolin-1-amine;6-chloro-7-methylisoquinolin-1-amine;2-chloro-3-methylnaphthalene;2-fluoro-N'-hydroxy-5-methylbenzenecarboximidamide;6-fluoro-7-methylisoquinolin-1-amine;2-fluoro-3-methylnaphthalene;5-methoxy-2-methyl-N-pyridin-4-ylbenzamide;bis(6-methyl-1H-benzimidazole);5-methyl-1H-indazole;6-methyl-1H-indazole;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine;3-methylquinoline;4-methylquinoline;5-methylquinoline;6-methylquinoline;7-methylquinoline;6-methylquinoxaline;toluene
CID 160292130
CID 164961296
CID 164961296
1,5-dichloro-2-fluoro-3,4-dimethylbenzene;4,5-dimethyl-1H-benzimidazole;4,5-dimethyl-1H-indazole;6,7-dimethyl-1H-isoindole;1,8-dimethylnaphthalene;bis(7,8-dimethyl-2H-naphthalen-1-one);bis(2,3-dimethylphenol);tris(1-fluoro-2,3-dimethylbenzene);4-fluoro-2,3-dimethylphenol;4-fluoro-2,3-dimethylpyridine;1-fluoro-3-methoxy-2-methylbenzene;1-fluoro-2-methylbenzene;4-methyl-2H-benzotriazole;7-methyl-3H-1,3-benzoxazol-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;1-methylnaphthalene;4-methylnaphthalen-2-ol;4-methyl-1H-pyrazolo[3,4-b]pyridine;1,4,5-trimethyl-3H-indol-2-one;1,2-xylene
CID 167557872
4,6-dichloro-3-fluoro-2-methylaniline;4,5-dimethyl-1H-benzimidazole;4,5-dimethyl-1H-indazole;6,7-dimethyl-1H-isoindole;1,8-dimethylnaphthalene;7,8-dimethyl-2H-naphthalen-1-one;tris(1-fluoro-2,3-dimethylbenzene);4-fluoro-2,3-dimethylpyridine;1-fluoro-3-methoxy-2-methylbenzene;1-fluoro-2-methylbenzene;7-fluoro-8-methyl-2H-naphthalen-1-one;2-methylbenzene-1,3-diol;4-methyl-2H-benzotriazole;bis(4-methyl-1,3-dihydroindol-2-one);1-methylnaphthalene;4-methylnaphthalen-2-ol;2-methylphenol;4-methyl-1H-pyrazolo[3,4-b]pyridine;1,4,5-trimethyl-3H-indol-2-one
CID 167644428

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
The IUPAC name of 2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene (CID 158898147) is 2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene is CC(C)(C)c1cc2ccccc2c(C(=O)Cc2ccccc2)c1O.CC(C)(C)c1ccc2c(c1)NC(=O)C2.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1nc2ccccc2[nH]1.COc1cc(Cl)c(C)cc1C(C)(C)C.Cc1cc(C(C)(C)C)n[nH]1.Cc1ccc(Cl)cc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
The InChIKey is JFCCMSMYXYRFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2.C12H17ClO.C12H15NO.C11H15Cl.C11H13F3.C11H14N2.3C9H13N.C8H14N2/c1-22(2,3)18-14-16-11-7-8-12-17(16)20(21(18)24)19(23)13-15-9-5-4-6-10-15;1-8-6-9(12(2,3)4)11(14-5)7-10(8)13;1-12(2,3)9-5-4-8-6-11(14)13-10(8)7-9;1-8-5-6-9(12)7-10(8)11(2,3)4;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-6-5-7(10-9-6)8(2,3)4/h4-12,14,24H,13H2,1-3H3;6-7H,1-5H3;4-5,7H,6H2,1-3H3,(H,13,14);5-7H,1-4H3;4-7H,1-3H3;4-7H,1-3H3,(H,12,13);3*4-7H,1-3H3;5H,1-4H3,(H,9,10).
What are the key properties of 2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene has a molecular weight of 1823.40 g/mol, XLogP of 31.66, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-benzimidazole;1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;1-(3-tert-butyl-2-hydroxynaphthalen-1-yl)-2-phenylethanone;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 158898147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).