1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole

C111H164F6N14O4S — CID 159874360

IUPAC1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole
SMILESC.C.C.C.C.C.C.C.CC(C)c1cc(F)c(F)cc1OC1CC1.CC(C)c1cc2ccncc2n(C)c1=O.CC(C)c1cc2cnccc2n(C)c1=O.CC(C)c1cccc2scnc12.CC(C)c1cn(C)nc1C(F)(F)F.COc1cc(F)cnc1C(C)C.Cc1c(C(C)C)ncc2ccccc12.Cc1cc(C)c(C(C)C)nn1.Cc1ccnc(C(C)C)c1C.Cc1nccnc1C(C)C
InChIInChI=1S/C13H15N.C12H14F2O.2C12H14N2O.C10H11NS.C10H15N.C9H12FNO.C9H14N2.C8H11F3N2.C8H12N2.8CH4/c1-9(2)13-10(3)12-7-5-4-6-11(12)8-14-13;1-7(2)9-5-10(13)11(14)6-12(9)15-8-3-4-8;1-8(2)10-6-9-7-13-5-4-11(9)14(3)12(10)15;1-8(2)10-6-9-4-5-13-7-11(9)14(3)12(10)15;1-7(2)8-4-3-5-9-10(8)11-6-12-9;1-7(2)10-9(4)8(3)5-6-11-10;1-6(2)9-8(12-3)4-7(10)5-11-9;1-6(2)9-7(3)5-8(4)10-11-9;1-5(2)6-4-13(3)12-7(6)8(9,10)11;1-6(2)8-7(3)9-4-5-10-8;;;;;;;;/h4-9H,1-3H3;5-8H,3-4H2,1-2H3;2*4-8H,1-3H3;3-7H,1-2H3;5-7H,1-4H3;4-6H,1-3H3;5-6H,1-4H3;4-5H,1-3H3;4-6H,1-3H3;8*1H4
InChIKeyNSSFXWQDLJAKEB-UHFFFAOYSA-N
MW1904.68 g/mol
LogP31.78
Rot. Bonds13

About 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole

1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole (PubChem CID 159874360) has the molecular formula C111H164F6N14O4S and a molecular weight of 1904.68 g/mol. Its IUPAC name is 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole
PubChem CID159874360
Molecular FormulaC111H164F6N14O4S
Molecular Weight1904.68 g/mol
Exact Mass1903.27
IUPAC Name1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole
SMILESC.C.C.C.C.C.C.C.CC(C)c1cc(F)c(F)cc1OC1CC1.CC(C)c1cc2ccncc2n(C)c1=O.CC(C)c1cc2cnccc2n(C)c1=O.CC(C)c1cccc2scnc12.CC(C)c1cn(C)nc1C(F)(F)F.COc1cc(F)cnc1C(C)C.Cc1c(C(C)C)ncc2ccccc12.Cc1cc(C)c(C(C)C)nn1.Cc1ccnc(C(C)C)c1C.Cc1nccnc1C(C)C
InChIInChI=1S/C13H15N.C12H14F2O.2C12H14N2O.C10H11NS.C10H15N.C9H12FNO.C9H14N2.C8H11F3N2.C8H12N2.8CH4/c1-9(2)13-10(3)12-7-5-4-6-11(12)8-14-13;1-7(2)9-5-10(13)11(14)6-12(9)15-8-3-4-8;1-8(2)10-6-9-7-13-5-4-11(9)14(3)12(10)15;1-8(2)10-6-9-4-5-13-7-11(9)14(3)12(10)15;1-7(2)8-4-3-5-9-10(8)11-6-12-9;1-7(2)10-9(4)8(3)5-6-11-10;1-6(2)9-8(12-3)4-7(10)5-11-9;1-6(2)9-7(3)5-8(4)10-11-9;1-5(2)6-4-13(3)12-7(6)8(9,10)11;1-6(2)8-7(3)9-4-5-10-8;;;;;;;;/h4-9H,1-3H3;5-8H,3-4H2,1-2H3;2*4-8H,1-3H3;3-7H,1-2H3;5-7H,1-4H3;4-6H,1-3H3;5-6H,1-4H3;4-5H,1-3H3;4-6H,1-3H3;8*1H4
InChIKeyNSSFXWQDLJAKEB-UHFFFAOYSA-N
XLogP31.78
TPSA209.18 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001904.68
LogP ≤ 531.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole (CID 159874360) is 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole is C.C.C.C.C.C.C.C.CC(C)c1cc(F)c(F)cc1OC1CC1.CC(C)c1cc2ccncc2n(C)c1=O.CC(C)c1cc2cnccc2n(C)c1=O.CC(C)c1cccc2scnc12.CC(C)c1cn(C)nc1C(F)(F)F.COc1cc(F)cnc1C(C)C.Cc1c(C(C)C)ncc2ccccc12.Cc1cc(C)c(C(C)C)nn1.Cc1ccnc(C(C)C)c1C.Cc1nccnc1C(C)C.
What is the InChIKey of 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole?
The InChIKey is NSSFXWQDLJAKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C12H14F2O.2C12H14N2O.C10H11NS.C10H15N.C9H12FNO.C9H14N2.C8H11F3N2.C8H12N2.8CH4/c1-9(2)13-10(3)12-7-5-4-6-11(12)8-14-13;1-7(2)9-5-10(13)11(14)6-12(9)15-8-3-4-8;1-8(2)10-6-9-7-13-5-4-11(9)14(3)12(10)15;1-8(2)10-6-9-4-5-13-7-11(9)14(3)12(10)15;1-7(2)8-4-3-5-9-10(8)11-6-12-9;1-7(2)10-9(4)8(3)5-6-11-10;1-6(2)9-8(12-3)4-7(10)5-11-9;1-6(2)9-7(3)5-8(4)10-11-9;1-5(2)6-4-13(3)12-7(6)8(9,10)11;1-6(2)8-7(3)9-4-5-10-8;;;;;;;;/h4-9H,1-3H3;5-8H,3-4H2,1-2H3;2*4-8H,1-3H3;3-7H,1-2H3;5-7H,1-4H3;4-6H,1-3H3;5-6H,1-4H3;4-5H,1-3H3;4-6H,1-3H3;8*1H4.
What are the key properties of 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole?
1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole has a molecular weight of 1904.68 g/mol, XLogP of 31.78, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyloxy-4,5-difluoro-2-propan-2-ylbenzene;4,6-dimethyl-3-propan-2-ylpyridazine;3,4-dimethyl-2-propan-2-ylpyridine;5-fluoro-3-methoxy-2-propan-2-ylpyridine;methane;4-methyl-3-propan-2-ylisoquinoline;1-methyl-3-propan-2-yl-1,6-naphthyridin-2-one;1-methyl-3-propan-2-yl-1,7-naphthyridin-2-one;2-methyl-3-propan-2-ylpyrazine;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 159874360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).