1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene

C184H211ClF5N3 — CID 158753938

IUPAC1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene
SMILESCC(C)(C)c1ccc(-c2c(F)cccc2F)cc1.CC(C)(C)c1ccc(-c2cccc(C(C)(F)F)c2)cc1.CC(C)(C)c1ccc(-c2ccccc2Cl)cc1.CC(C)(C)c1ccc(-c2ccccc2F)cc1.CCC1CNc2ccccc21.CCCc1ccccc1.CCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1.CCc1ccc(-c2ccccc2)cc1.CCc1ccc(/C=C/c2ccccc2)cc1.CCc1ccc(C(C)(C)C)cc1.Cc1cc(-c2ccc(C(C)(C)C)cc2)ccn1.Cc1ccc(-c2ccc(C(C)(C)C)cc2)cn1.Cc1ccccc1
InChIInChI=1S/C18H20F2.C18H22.C16H17Cl.C16H16F2.C16H17F.2C16H19N.C16H16.C14H14.C12H18.C10H13N.C9H12.C7H8/c1-17(2,3)15-10-8-13(9-11-15)14-6-5-7-16(12-14)18(4,19)20;1-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(2,3)4;1-16(2,3)13-10-8-12(9-11-13)14-6-4-5-7-15(14)17;1-16(2,3)12-9-7-11(8-10-12)15-13(17)5-4-6-14(15)18;1-16(2,3)13-10-8-12(9-11-13)14-6-4-5-7-15(14)17;1-12-11-14(9-10-17-12)13-5-7-15(8-6-13)16(2,3)4;1-12-5-6-14(11-17-12)13-7-9-15(10-8-13)16(2,3)4;1-2-14-8-10-16(11-9-14)13-12-15-6-4-3-5-7-15;1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;1-5-10-6-8-11(9-7-10)12(2,3)4;1-2-8-7-11-10-6-4-3-5-9(8)10;1-2-6-9-7-4-3-5-8-9;1-7-5-3-2-4-6-7/h5-12H,1-4H3;6-13H,5H2,1-4H3;4-11H,1-3H3;4-10H,1-3H3;4-11H,1-3H3;2*5-11H,1-4H3;3-13H,2H2,1H3;3-11H,2H2,1H3;6-9H,5H2,1-4H3;3-6,8,11H,2,7H2,1H3;3-5,7-8H,2,6H2,1H3;2-6H,1H3/b;;;;;;;13-12+;;;;;
InChIKeyINVBQVODVIMHJD-IGZAXIRBSA-N
MW2595.18 g/mol
LogP53.83
Rot. Bonds18

About 1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene

1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene (PubChem CID 158753938) has the molecular formula C184H211ClF5N3 and a molecular weight of 2595.18 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene.

Molecular Properties

Compound Name1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene
PubChem CID158753938
Molecular FormulaC184H211ClF5N3
Molecular Weight2595.18 g/mol
Exact Mass2592.62
IUPAC Name1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene
SMILESCC(C)(C)c1ccc(-c2c(F)cccc2F)cc1.CC(C)(C)c1ccc(-c2cccc(C(C)(F)F)c2)cc1.CC(C)(C)c1ccc(-c2ccccc2Cl)cc1.CC(C)(C)c1ccc(-c2ccccc2F)cc1.CCC1CNc2ccccc21.CCCc1ccccc1.CCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1.CCc1ccc(-c2ccccc2)cc1.CCc1ccc(/C=C/c2ccccc2)cc1.CCc1ccc(C(C)(C)C)cc1.Cc1cc(-c2ccc(C(C)(C)C)cc2)ccn1.Cc1ccc(-c2ccc(C(C)(C)C)cc2)cn1.Cc1ccccc1
InChIInChI=1S/C18H20F2.C18H22.C16H17Cl.C16H16F2.C16H17F.2C16H19N.C16H16.C14H14.C12H18.C10H13N.C9H12.C7H8/c1-17(2,3)15-10-8-13(9-11-15)14-6-5-7-16(12-14)18(4,19)20;1-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(2,3)4;1-16(2,3)13-10-8-12(9-11-13)14-6-4-5-7-15(14)17;1-16(2,3)12-9-7-11(8-10-12)15-13(17)5-4-6-14(15)18;1-16(2,3)13-10-8-12(9-11-13)14-6-4-5-7-15(14)17;1-12-11-14(9-10-17-12)13-5-7-15(8-6-13)16(2,3)4;1-12-5-6-14(11-17-12)13-7-9-15(10-8-13)16(2,3)4;1-2-14-8-10-16(11-9-14)13-12-15-6-4-3-5-7-15;1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;1-5-10-6-8-11(9-7-10)12(2,3)4;1-2-8-7-11-10-6-4-3-5-9(8)10;1-2-6-9-7-4-3-5-8-9;1-7-5-3-2-4-6-7/h5-12H,1-4H3;6-13H,5H2,1-4H3;4-11H,1-3H3;4-10H,1-3H3;4-11H,1-3H3;2*5-11H,1-4H3;3-13H,2H2,1H3;3-11H,2H2,1H3;6-9H,5H2,1-4H3;3-6,8,11H,2,7H2,1H3;3-5,7-8H,2,6H2,1H3;2-6H,1H3/b;;;;;;;13-12+;;;;;
InChIKeyINVBQVODVIMHJD-IGZAXIRBSA-N
XLogP53.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms193
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002595.18
LogP ≤ 553.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene with MolForge

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Related Compounds

US10660877, Example 21
CID 134329670
US10660877, Example 494
CID 134329795
US10660877, Example 18
CID 134330056
4-chloro-N-[[3-[[2-(4-phenylphenyl)ethylamino]methyl]-1-propylindol-5-yl]methyl]aniline
CID 134156820
2-(2-chloro-6-fluorophenyl)-5-(6-ethyl-4-methyl-3-pyridinyl)-1H-indole
CID 58200668
1-(5-chloropyridin-2-yl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58919984
1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine
CID 58920696
1-(5-chloropyridin-2-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920865
(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-2-phenylethanamine
CID 58921107
1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(4-methylphenyl)methyl]-2-phenylethanamine
CID 58921116
4-Chloro-6-[(3-piperidin-4-ylindol-1-yl)methyl]-2-(trifluoromethyl)quinoline
CID 60046794
3-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-1H-indole
CID 70044078

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene?
The IUPAC name of 1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene (CID 158753938) is 1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene.
What is the SMILES notation for 1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene?
The canonical SMILES for 1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene is CC(C)(C)c1ccc(-c2c(F)cccc2F)cc1.CC(C)(C)c1ccc(-c2cccc(C(C)(F)F)c2)cc1.CC(C)(C)c1ccc(-c2ccccc2Cl)cc1.CC(C)(C)c1ccc(-c2ccccc2F)cc1.CCC1CNc2ccccc21.CCCc1ccccc1.CCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1.CCc1ccc(-c2ccccc2)cc1.CCc1ccc(/C=C/c2ccccc2)cc1.CCc1ccc(C(C)(C)C)cc1.Cc1cc(-c2ccc(C(C)(C)C)cc2)ccn1.Cc1ccc(-c2ccc(C(C)(C)C)cc2)cn1.Cc1ccccc1.
What is the InChIKey of 1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene?
The InChIKey is INVBQVODVIMHJD-IGZAXIRBSA-N. The full InChI is InChI=1S/C18H20F2.C18H22.C16H17Cl.C16H16F2.C16H17F.2C16H19N.C16H16.C14H14.C12H18.C10H13N.C9H12.C7H8/c1-17(2,3)15-10-8-13(9-11-15)14-6-5-7-16(12-14)18(4,19)20;1-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(2,3)4;1-16(2,3)13-10-8-12(9-11-13)14-6-4-5-7-15(14)17;1-16(2,3)12-9-7-11(8-10-12)15-13(17)5-4-6-14(15)18;1-16(2,3)13-10-8-12(9-11-13)14-6-4-5-7-15(14)17;1-12-11-14(9-10-17-12)13-5-7-15(8-6-13)16(2,3)4;1-12-5-6-14(11-17-12)13-7-9-15(10-8-13)16(2,3)4;1-2-14-8-10-16(11-9-14)13-12-15-6-4-3-5-7-15;1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;1-5-10-6-8-11(9-7-10)12(2,3)4;1-2-8-7-11-10-6-4-3-5-9(8)10;1-2-6-9-7-4-3-5-8-9;1-7-5-3-2-4-6-7/h5-12H,1-4H3;6-13H,5H2,1-4H3;4-11H,1-3H3;4-10H,1-3H3;4-11H,1-3H3;2*5-11H,1-4H3;3-13H,2H2,1H3;3-11H,2H2,1H3;6-9H,5H2,1-4H3;3-6,8,11H,2,7H2,1H3;3-5,7-8H,2,6H2,1H3;2-6H,1H3/b;;;;;;;13-12+;;;;;.
What are the key properties of 1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene?
1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene has a molecular weight of 2595.18 g/mol, XLogP of 53.83, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-chlorophenyl)benzene;1-tert-butyl-4-[3-(1,1-difluoroethyl)phenyl]benzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-(4-ethylphenyl)benzene;1-tert-butyl-4-(2-fluorophenyl)benzene;2-(4-tert-butylphenyl)-1,3-difluorobenzene;4-(4-tert-butylphenyl)-2-methylpyridine;5-(4-tert-butylphenyl)-2-methylpyridine;3-ethyl-2,3-dihydro-1H-indole;1-ethyl-4-phenylbenzene;1-ethyl-4-[(E)-2-phenylethenyl]benzene;propylbenzene;toluene is sourced from PubChem (CID 158753938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).