1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene

C133H191ClF4N4O7S — CID 160589131

IUPAC1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(CN2CCOCC2)o1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1cccc(Oc2ccccc2)c1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CN1CCC(Cc2ccc(C(C)(C)C)cc2)CC1.COCc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.Cn1cccc1C(C)(C)C
InChIInChI=1S/C17H27N.C16H18O.C13H21NO2.C12H18O.C11H13F3O.C11H16O.C10H13Cl.C10H13F.C9H15N.C8H13N.C8H12O.C8H12S/c1-17(2,3)16-7-5-14(6-8-16)13-15-9-11-18(4)12-10-15;1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14;1-13(2,3)12-5-4-11(16-12)10-14-6-8-15-9-7-14;1-12(2,3)11-7-5-10(6-8-11)9-13-4;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-6-5-7-10(8-9)12-4;2*1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)8-6-5-7-10(8)4;3*1-8(2,3)7-5-4-6-9-7/h5-8,15H,9-13H2,1-4H3;4-12H,1-3H3;4-5H,6-10H2,1-3H3;5-8H,9H2,1-4H3;4-7H,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;5-7H,1-4H3;4-6,9H,1-3H3;2*4-6H,1-3H3
InChIKeyRCTVLTAFLIYRMG-UHFFFAOYSA-N
MW2101.52 g/mol
LogP38.08
Rot. Bonds10

About 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene

1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene (PubChem CID 160589131) has the molecular formula C133H191ClF4N4O7S and a molecular weight of 2101.52 g/mol. Its IUPAC name is 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene
PubChem CID160589131
Molecular FormulaC133H191ClF4N4O7S
Molecular Weight2101.52 g/mol
Exact Mass2099.41
IUPAC Name1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(CN2CCOCC2)o1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1cccc(Oc2ccccc2)c1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CN1CCC(Cc2ccc(C(C)(C)C)cc2)CC1.COCc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.Cn1cccc1C(C)(C)C
InChIInChI=1S/C17H27N.C16H18O.C13H21NO2.C12H18O.C11H13F3O.C11H16O.C10H13Cl.C10H13F.C9H15N.C8H13N.C8H12O.C8H12S/c1-17(2,3)16-7-5-14(6-8-16)13-15-9-11-18(4)12-10-15;1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14;1-13(2,3)12-5-4-11(16-12)10-14-6-8-15-9-7-14;1-12(2,3)11-7-5-10(6-8-11)9-13-4;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-6-5-7-10(8-9)12-4;2*1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)8-6-5-7-10(8)4;3*1-8(2,3)7-5-4-6-9-7/h5-8,15H,9-13H2,1-4H3;4-12H,1-3H3;4-5H,6-10H2,1-3H3;5-8H,9H2,1-4H3;4-7H,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;5-7H,1-4H3;4-6,9H,1-3H3;2*4-6H,1-3H3
InChIKeyRCTVLTAFLIYRMG-UHFFFAOYSA-N
XLogP38.08
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002101.52
LogP ≤ 538.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene with MolForge

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Related Compounds

2-tert-butylfuran;1-tert-butyl-3-methoxybenzene;2-tert-butyl-1-methylpyrrole;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine;1-(4-tert-butylphenyl)-4-cyclopropylpiperazine;1-[2-(4-tert-butylphenyl)ethyl]pyrrolidine;N-[(4-tert-butylphenyl)methyl]cyclohexanamine;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;1-[(4-tert-butylphenyl)methyl]pyrrolidine;4-(4-tert-butylphenyl)morpholine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 160698116
1-chloro-4-(2,2-dimethylpropyl)benzene;2-(2,2-dimethylpropyl)-1,3-difluorobenzene;1-(2,2-dimethylpropyl)-2-fluorobenzene;3-(2,2-dimethylpropyl)furan;3-(2,2-dimethylpropyl)-1H-indole;1-(2,2-dimethylpropyl)-4-methylbenzene;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)thiophene;(2S)-N,N,3,3-tetramethyl-1-phenylbutan-2-amine;(2R)-N,N,3,3-tetramethyl-1-phenylbutan-2-amine;N,N,3,3-tetramethyl-1-phenylbutan-2-amine
CID 157403430
1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene;4,4-dimethylpentan-2-ylbenzene;2-(2,2-dimethylpropyl)-1,3-difluorobenzene;1-(2,2-dimethylpropyl)-2-fluorobenzene;3-(2,2-dimethylpropyl)furan;3-(2,2-dimethylpropyl)-1H-indole;1-(2,2-dimethylpropyl)-4-methylbenzene;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)thiophene;(2S)-N,N,3,3-tetramethyl-1-phenylbutan-2-amine;(2R)-N,N,3,3-tetramethyl-1-phenylbutan-2-amine;N,N,3,3-tetramethyl-1-phenylbutan-2-amine;bis(2,3,3-trimethylbutylbenzene)
CID 160160540
1,3-Benzodioxol-5-ylmethyl(methanidyl)azanium;1-chloro-4-(methoxymethyl)benzene;1,3-difluoro-2-(methoxymethyl)benzene;(2,6-difluorophenyl)methyl-methanidylazanium;(3,4-dimethoxyphenyl)methyl-methanidylazanium;(3-fluorophenyl)methyl-methanidylazanium;(4-fluorophenyl)methyl-methanidylazanium;furan-2-ylmethyl(methanidyl)azanium;methanidyl-[2-(4-methoxyphenyl)ethyl]azanium;methanidyl-[(4-methoxyphenyl)methyl]azanium;methanidyl-[(4-methylphenyl)methyl]azanium;methanidyl(3-phenylpropyl)azanium;methanidyl(pyridin-2-ylmethyl)azanium;methanidyl(pyridin-4-ylmethyl)azanium;methanidyl(thiophen-2-ylmethyl)azanium;methanidyl-[[4-(trifluoromethyl)phenyl]methyl]azanium;[4-(methoxymethyl)phenyl] acetate
CID 160901518
benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
CID 161189000

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene (CID 160589131) is 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene is CC(C)(C)c1ccc(CN2CCOCC2)o1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccc[nH]1.CC(C)(C)c1cccc(Oc2ccccc2)c1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CN1CCC(Cc2ccc(C(C)(C)C)cc2)CC1.COCc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.Cn1cccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene?
The InChIKey is RCTVLTAFLIYRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N.C16H18O.C13H21NO2.C12H18O.C11H13F3O.C11H16O.C10H13Cl.C10H13F.C9H15N.C8H13N.C8H12O.C8H12S/c1-17(2,3)16-7-5-14(6-8-16)13-15-9-11-18(4)12-10-15;1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14;1-13(2,3)12-5-4-11(16-12)10-14-6-8-15-9-7-14;1-12(2,3)11-7-5-10(6-8-11)9-13-4;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-6-5-7-10(8-9)12-4;2*1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)8-6-5-7-10(8)4;3*1-8(2,3)7-5-4-6-9-7/h5-8,15H,9-13H2,1-4H3;4-12H,1-3H3;4-5H,6-10H2,1-3H3;5-8H,9H2,1-4H3;4-7H,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;5-7H,1-4H3;4-6,9H,1-3H3;2*4-6H,1-3H3.
What are the key properties of 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene?
1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene has a molecular weight of 2101.52 g/mol, XLogP of 38.08, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 160589131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).