2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol

C168H240ClF3N12O6 — CID 158650958

IUPAC2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol
SMILESCC(C)c1ccc(CCN2CCOCC2)cc1.CC(C)c1ccc(CN2CCCC2)cc1.CC(C)c1ccc(CN2CCOCC2)cc1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1cccc(C2CCNC2)c1.CC(C)c1cccc(CN2CCCC2)c1.CC(C)c1cccc(CN2CCCCC2)n1.CC(C)c1cccc2c1OC(F)(F)O2.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CCC(O)COc1cccc(C(C)C)n1.Cc1cc(C)nc(C(C)C)c1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C15H23NO.C14H22N2.C14H21NO.2C14H21N.C13H19N.C12H19NO2.C10H10F2O2.C10H15N.C10H14.C9H10ClF.C9H12.3C8H11N/c1-13(2)15-5-3-14(4-6-15)7-8-16-9-11-17-12-10-16;1-12(2)14-8-6-7-13(15-14)11-16-9-4-3-5-10-16;1-12(2)14-5-3-13(4-6-14)11-15-7-9-16-10-8-15;1-12(2)14-7-5-13(6-8-14)11-15-9-3-4-10-15;1-12(2)14-7-5-6-13(10-14)11-15-8-3-4-9-15;1-10(2)11-4-3-5-12(8-11)13-6-7-14-9-13;1-4-10(14)8-15-12-7-5-6-11(13-12)9(2)3;1-6(2)7-4-3-5-8-9(7)14-10(11,12)13-8;1-7(2)10-6-8(3)5-9(4)11-10;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-9(11)8(10)5-7;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8/h3-6,13H,7-12H2,1-2H3;6-8,12H,3-5,9-11H2,1-2H3;3-6,12H,7-11H2,1-2H3;5-8,12H,3-4,9-11H2,1-2H3;5-7,10,12H,3-4,8-9,11H2,1-2H3;3-5,8,10,13-14H,6-7,9H2,1-2H3;5-7,9-10,14H,4,8H2,1-3H3;3-6H,1-2H3;5-7H,1-4H3;4-8H,1-3H3;3-6H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyIBNXJJNWVOLLIY-UHFFFAOYSA-N
MW2616.29 g/mol
LogP42.67
Rot. Bonds31

About 2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol

2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol (PubChem CID 158650958) has the molecular formula C168H240ClF3N12O6 and a molecular weight of 2616.29 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol
PubChem CID158650958
Molecular FormulaC168H240ClF3N12O6
Molecular Weight2616.29 g/mol
Exact Mass2613.85
IUPAC Name2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol
SMILESCC(C)c1ccc(CCN2CCOCC2)cc1.CC(C)c1ccc(CN2CCCC2)cc1.CC(C)c1ccc(CN2CCOCC2)cc1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1cccc(C2CCNC2)c1.CC(C)c1cccc(CN2CCCC2)c1.CC(C)c1cccc(CN2CCCCC2)n1.CC(C)c1cccc2c1OC(F)(F)O2.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CCC(O)COc1cccc(C(C)C)n1.Cc1cc(C)nc(C(C)C)c1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C15H23NO.C14H22N2.C14H21NO.2C14H21N.C13H19N.C12H19NO2.C10H10F2O2.C10H15N.C10H14.C9H10ClF.C9H12.3C8H11N/c1-13(2)15-5-3-14(4-6-15)7-8-16-9-11-17-12-10-16;1-12(2)14-8-6-7-13(15-14)11-16-9-4-3-5-10-16;1-12(2)14-5-3-13(4-6-14)11-15-7-9-16-10-8-15;1-12(2)14-7-5-13(6-8-14)11-15-9-3-4-10-15;1-12(2)14-7-5-6-13(10-14)11-15-8-3-4-9-15;1-10(2)11-4-3-5-12(8-11)13-6-7-14-9-13;1-4-10(14)8-15-12-7-5-6-11(13-12)9(2)3;1-6(2)7-4-3-5-8-9(7)14-10(11,12)13-8;1-7(2)10-6-8(3)5-9(4)11-10;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-9(11)8(10)5-7;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8/h3-6,13H,7-12H2,1-2H3;6-8,12H,3-5,9-11H2,1-2H3;3-6,12H,7-11H2,1-2H3;5-8,12H,3-4,9-11H2,1-2H3;5-7,10,12H,3-4,8-9,11H2,1-2H3;3-5,8,10,13-14H,6-7,9H2,1-2H3;5-7,9-10,14H,4,8H2,1-3H3;3-6H,1-2H3;5-7H,1-4H3;4-8H,1-3H3;3-6H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyIBNXJJNWVOLLIY-UHFFFAOYSA-N
XLogP42.67
TPSA171.95 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002616.29
LogP ≤ 542.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol?
The IUPAC name of 2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol (CID 158650958) is 2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol.
What is the SMILES notation for 2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol?
The canonical SMILES for 2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol is CC(C)c1ccc(CCN2CCOCC2)cc1.CC(C)c1ccc(CN2CCCC2)cc1.CC(C)c1ccc(CN2CCOCC2)cc1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1cccc(C2CCNC2)c1.CC(C)c1cccc(CN2CCCC2)c1.CC(C)c1cccc(CN2CCCCC2)n1.CC(C)c1cccc2c1OC(F)(F)O2.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CCC(O)COc1cccc(C(C)C)n1.Cc1cc(C)nc(C(C)C)c1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol?
The InChIKey is IBNXJJNWVOLLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO.C14H22N2.C14H21NO.2C14H21N.C13H19N.C12H19NO2.C10H10F2O2.C10H15N.C10H14.C9H10ClF.C9H12.3C8H11N/c1-13(2)15-5-3-14(4-6-15)7-8-16-9-11-17-12-10-16;1-12(2)14-8-6-7-13(15-14)11-16-9-4-3-5-10-16;1-12(2)14-5-3-13(4-6-14)11-15-7-9-16-10-8-15;1-12(2)14-7-5-13(6-8-14)11-15-9-3-4-10-15;1-12(2)14-7-5-6-13(10-14)11-15-8-3-4-9-15;1-10(2)11-4-3-5-12(8-11)13-6-7-14-9-13;1-4-10(14)8-15-12-7-5-6-11(13-12)9(2)3;1-6(2)7-4-3-5-8-9(7)14-10(11,12)13-8;1-7(2)10-6-8(3)5-9(4)11-10;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-9(11)8(10)5-7;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8/h3-6,13H,7-12H2,1-2H3;6-8,12H,3-5,9-11H2,1-2H3;3-6,12H,7-11H2,1-2H3;5-8,12H,3-4,9-11H2,1-2H3;5-7,10,12H,3-4,8-9,11H2,1-2H3;3-5,8,10,13-14H,6-7,9H2,1-2H3;5-7,9-10,14H,4,8H2,1-3H3;3-6H,1-2H3;5-7H,1-4H3;4-8H,1-3H3;3-6H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3.
What are the key properties of 2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol?
2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol has a molecular weight of 2616.29 g/mol, XLogP of 42.67, 31 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-propan-2-ylbenzene;cumene;2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;2,4-dimethyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyridine;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-(3-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-[(6-propan-2-yl-2-pyridinyl)oxy]butan-2-ol is sourced from PubChem (CID 158650958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).