1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole — IUPAC name, SMILES, InChIKey & properties

Name: 1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole

1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole (PubChem CID 160856599) has the molecular formula C114H138Cl3F13N6O4S3 and a molecular weight of 2105.93 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name	1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole
PubChem CID	160856599
Molecular Formula	C114H138Cl3F13N6O4S3
Molecular Weight	2105.93 g/mol
Exact Mass	2102.88
IUPAC Name	1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole
SMILES	CC(C)c1cc2cc(Cl)ccc2o1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(F)(F)F)o1.CC(C)c1ccc(Cl)s1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc(OCc2ccc(F)cc2)cc1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1csc(C(F)(F)F)n1.CC(C)c1nc2cc(Cl)ccc2s1.CC(C)n1cc2ccccc2n1.CC(C)n1ccc(C2CCCCC2)n1
InChI	InChI=1S/C16H17FO.C13H20.C12H20N2.C11H11ClO.C10H10ClNS.C10H11F3O.C10H11F3.C10H12N2.C8H9F3O.C7H9ClS.C7H8F3NS/c1-12(2)14-5-9-16(10-6-14)18-11-13-3-7-15(17)8-4-13;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-10(2)14-9-8-12(13-14)11-6-4-3-5-7-11;1-7(2)11-6-8-5-9(12)3-4-10(8)13-11;1-6(2)10-12-8-5-7(11)3-4-9(8)13-10;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-8(2)12-7-9-5-3-4-6-10(9)11-12;1-5(2)6-3-4-7(12-6)8(9,10)11;1-5(2)6-3-4-7(8)9-6;1-4(2)5-3-12-6(11-5)7(8,9)10/h3-10,12H,11H2,1-2H3;6-10H,1-5H3;8-11H,3-7H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;3-4H,1-2H3
InChIKey	SJYBSPZGWOCCDX-UHFFFAOYSA-N
XLogP	40.82
TPSA	106.16 Å²
H-Bond Donors
H-Bond Acceptors	13
Rotatable Bonds	16
Heavy Atoms	143
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2105.93
LogP ≤ 5	40.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Analyze 1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole?

The IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole (CID 160856599) is 1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole.

What is the SMILES notation for 1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole?

The canonical SMILES for 1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole is CC(C)c1cc2cc(Cl)ccc2o1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(F)(F)F)o1.CC(C)c1ccc(Cl)s1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc(OCc2ccc(F)cc2)cc1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1csc(C(F)(F)F)n1.CC(C)c1nc2cc(Cl)ccc2s1.CC(C)n1cc2ccccc2n1.CC(C)n1ccc(C2CCCCC2)n1.

What is the InChIKey of 1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole?

The InChIKey is SJYBSPZGWOCCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO.C13H20.C12H20N2.C11H11ClO.C10H10ClNS.C10H11F3O.C10H11F3.C10H12N2.C8H9F3O.C7H9ClS.C7H8F3NS/c1-12(2)14-5-9-16(10-6-14)18-11-13-3-7-15(17)8-4-13;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-10(2)14-9-8-12(13-14)11-6-4-3-5-7-11;1-7(2)11-6-8-5-9(12)3-4-10(8)13-11;1-6(2)10-12-8-5-7(11)3-4-9(8)13-10;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-8(2)12-7-9-5-3-4-6-10(9)11-12;1-5(2)6-3-4-7(12-6)8(9,10)11;1-5(2)6-3-4-7(8)9-6;1-4(2)5-3-12-6(11-5)7(8,9)10/h3-10,12H,11H2,1-2H3;6-10H,1-5H3;8-11H,3-7H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;3-4H,1-2H3.

What are the key properties of 1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole?

Where does this data come from?

All data for 1-tert-butyl-4-propan-2-ylbenzene;5-chloro-2-propan-2-yl-1-benzofuran;5-chloro-2-propan-2-yl-1,3-benzothiazole;2-chloro-5-propan-2-ylthiophene;3-cyclohexyl-1-propan-2-ylpyrazole;1-fluoro-4-[(4-propan-2-ylphenoxy)methyl]benzene;2-propan-2-ylindazole;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;2-propan-2-yl-5-(trifluoromethyl)furan;4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 160856599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).