1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene

C177H253Cl3F2N4O8S2 — CID 158142489

IUPAC1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene
SMILESCC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1.CC(C)(C)c1ccc(CN2CCOCC2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)c1ccc(C(C)(C)C)cc1.CCc1ccc(C(C)(C)C)cc1.COc1c(C)cc(C(C)(C)C)cc1C.COc1cccc(C(C)(C)C)c1.CS(=O)c1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1ccc(C)c(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C15H21NO2.C15H23NO.C13H20O.C13H20.C12H15N.2C12H18.C11H15Cl.C11H17NO2S.C11H16OS.C11H16O.C11H16.C10H12ClF.C10H13Cl.C10H13F/c1-15(2,3)13-6-4-12(5-7-13)14(17)16-8-10-18-11-9-16;1-15(2,3)14-6-4-13(5-7-14)12-16-8-10-17-11-9-16;1-9-7-11(13(3,4)5)8-10(2)12(9)14-6;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-9-6-7-10(2)11(8-9)12(3,4)5;1-5-10-6-8-11(9-7-10)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-11(2,3)9-5-7-10(8-6-9)13(4)12;1-11(2,3)9-6-5-7-10(8-9)12-4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-5-9(12)8(11)6-7;2*1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,8-11H2,1-3H3;4-7H,8-12H2,1-3H3;7-8H,1-6H3;6-10H,1-5H3;4-8,13H,1-3H3;6-8H,1-5H3;6-9H,5H2,1-4H3;5-7H,1-4H3;5-8,12H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;4-6H,1-3H3;2*4-7H,1-3H3
InChIKeyFUCOIEZVVALFAT-UHFFFAOYSA-N
MW2773.48 g/mol
LogP49.45
Rot. Bonds10

About 1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene

1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene (PubChem CID 158142489) has the molecular formula C177H253Cl3F2N4O8S2 and a molecular weight of 2773.48 g/mol. Its IUPAC name is 1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene
PubChem CID158142489
Molecular FormulaC177H253Cl3F2N4O8S2
Molecular Weight2773.48 g/mol
Exact Mass2769.80
IUPAC Name1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene
SMILESCC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1.CC(C)(C)c1ccc(CN2CCOCC2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)c1ccc(C(C)(C)C)cc1.CCc1ccc(C(C)(C)C)cc1.COc1c(C)cc(C(C)(C)C)cc1C.COc1cccc(C(C)(C)C)c1.CS(=O)c1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1ccc(C)c(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C15H21NO2.C15H23NO.C13H20O.C13H20.C12H15N.2C12H18.C11H15Cl.C11H17NO2S.C11H16OS.C11H16O.C11H16.C10H12ClF.C10H13Cl.C10H13F/c1-15(2,3)13-6-4-12(5-7-13)14(17)16-8-10-18-11-9-16;1-15(2,3)14-6-4-13(5-7-14)12-16-8-10-17-11-9-16;1-9-7-11(13(3,4)5)8-10(2)12(9)14-6;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-9-6-7-10(2)11(8-9)12(3,4)5;1-5-10-6-8-11(9-7-10)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-11(2,3)9-5-7-10(8-6-9)13(4)12;1-11(2,3)9-6-5-7-10(8-9)12-4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-5-9(12)8(11)6-7;2*1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,8-11H2,1-3H3;4-7H,8-12H2,1-3H3;7-8H,1-6H3;6-10H,1-5H3;4-8,13H,1-3H3;6-8H,1-5H3;6-9H,5H2,1-4H3;5-7H,1-4H3;5-8,12H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;4-6H,1-3H3;2*4-7H,1-3H3
InChIKeyFUCOIEZVVALFAT-UHFFFAOYSA-N
XLogP49.45
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms196
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002773.48
LogP ≤ 549.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene?
The IUPAC name of 1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene (CID 158142489) is 1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene.
What is the SMILES notation for 1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene?
The canonical SMILES for 1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene is CC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1.CC(C)(C)c1ccc(CN2CCOCC2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1cccc(NS(C)(=O)=O)c1.CC(C)c1ccc(C(C)(C)C)cc1.CCc1ccc(C(C)(C)C)cc1.COc1c(C)cc(C(C)(C)C)cc1C.COc1cccc(C(C)(C)C)c1.CS(=O)c1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1ccc(C)c(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene?
The InChIKey is FUCOIEZVVALFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C15H23NO.C13H20O.C13H20.C12H15N.2C12H18.C11H15Cl.C11H17NO2S.C11H16OS.C11H16O.C11H16.C10H12ClF.C10H13Cl.C10H13F/c1-15(2,3)13-6-4-12(5-7-13)14(17)16-8-10-18-11-9-16;1-15(2,3)14-6-4-13(5-7-14)12-16-8-10-17-11-9-16;1-9-7-11(13(3,4)5)8-10(2)12(9)14-6;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-9-6-7-10(2)11(8-9)12(3,4)5;1-5-10-6-8-11(9-7-10)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-6-5-7-10(8-9)12-15(4,13)14;1-11(2,3)9-5-7-10(8-6-9)13(4)12;1-11(2,3)9-6-5-7-10(8-9)12-4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-5-9(12)8(11)6-7;2*1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,8-11H2,1-3H3;4-7H,8-12H2,1-3H3;7-8H,1-6H3;6-10H,1-5H3;4-8,13H,1-3H3;6-8H,1-5H3;6-9H,5H2,1-4H3;5-7H,1-4H3;5-8,12H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;4-6H,1-3H3;2*4-7H,1-3H3.
What are the key properties of 1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene?
1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene has a molecular weight of 2773.48 g/mol, XLogP of 49.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene is sourced from PubChem (CID 158142489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).