1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide
C135H195F4N5O6S3 — CID 157067225
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide
SMILESC.CC1=CC(C(C)C)=CS1(=O)=O.COc1ccc(C(C)C)cc1C.COc1ccc(C)cc1C(C)C.Cc1cc(C(C)C)cc(F)c1CF.Cc1cc(C(C)C)cc(F)c1CO.Cc1cc(C(C)C)ccc1CO.Cc1cc(C(C)C)ccn1.Cc1cc(C(C)C)cs1.Cc1cc(F)cc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)n1.Cc1ccnc(C(C)C)c1.Cc1cncc(C(C)C)c1.Cc1csc(C(C)C)n1
InChIInChI=1S/C11H14F2.C11H15FO.3C11H16O.C10H13F.C10H14.4C9H13N.C8H12O2S.C8H12S.C7H11NS.CH4/c1-7(2)9-4-8(3)10(6-12)11(13)5-9;1-7(2)9-4-8(3)10(6-13)11(12)5-9;1-8(2)10-5-6-11(12-4)9(3)7-10;1-8(2)10-7-9(3)5-6-11(10)12-4;1-8(2)10-4-5-11(7-12)9(3)6-10;1-7(2)9-4-8(3)5-10(11)6-9;1-8(2)10-6-4-5-9(3)7-10;1-7(2)9-4-8(3)5-10-6-9;1-7(2)9-4-5-10-8(3)6-9;1-7(2)9-6-8(3)4-5-10-9;1-7(2)9-6-4-5-8(3)10-9;1-6(2)8-4-7(3)11(9,10)5-8;1-6(2)8-4-7(3)9-5-8;1-5(2)7-8-6(3)4-9-7;/h4-5,7H,6H2,1-3H3;4-5,7,13H,6H2,1-3H3;2*5-8H,1-4H3;4-6,8,12H,7H2,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4*4-7H,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3;1H4
InChIKeyACADSIHWLOJDFA-UHFFFAOYSA-N
MW2156.27 g/mol
LogP40.02
Rot. Bonds19
About 1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide
1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide (PubChem CID 157067225) has the molecular formula C135H195F4N5O6S3 and a molecular weight of 2156.27 g/mol. Its IUPAC name is 1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide.
Molecular Properties
| Compound Name | 1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide |
|---|---|
| PubChem CID | 157067225 |
| Molecular Formula | C135H195F4N5O6S3 |
| Molecular Weight | 2156.27 g/mol |
| Exact Mass | 2154.42 |
| IUPAC Name | 1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide |
| SMILES | C.CC1=CC(C(C)C)=CS1(=O)=O.COc1ccc(C(C)C)cc1C.COc1ccc(C)cc1C(C)C.Cc1cc(C(C)C)cc(F)c1CF.Cc1cc(C(C)C)cc(F)c1CO.Cc1cc(C(C)C)ccc1CO.Cc1cc(C(C)C)ccn1.Cc1cc(C(C)C)cs1.Cc1cc(F)cc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)n1.Cc1ccnc(C(C)C)c1.Cc1cncc(C(C)C)c1.Cc1csc(C(C)C)n1 |
| InChI | InChI=1S/C11H14F2.C11H15FO.3C11H16O.C10H13F.C10H14.4C9H13N.C8H12O2S.C8H12S.C7H11NS.CH4/c1-7(2)9-4-8(3)10(6-12)11(13)5-9;1-7(2)9-4-8(3)10(6-13)11(12)5-9;1-8(2)10-5-6-11(12-4)9(3)7-10;1-8(2)10-7-9(3)5-6-11(10)12-4;1-8(2)10-4-5-11(7-12)9(3)6-10;1-7(2)9-4-8(3)5-10(11)6-9;1-8(2)10-6-4-5-9(3)7-10;1-7(2)9-4-8(3)5-10-6-9;1-7(2)9-4-5-10-8(3)6-9;1-7(2)9-6-8(3)4-5-10-9;1-7(2)9-6-4-5-8(3)10-9;1-6(2)8-4-7(3)11(9,10)5-8;1-6(2)8-4-7(3)9-5-8;1-5(2)7-8-6(3)4-9-7;/h4-5,7H,6H2,1-3H3;4-5,7,13H,6H2,1-3H3;2*5-8H,1-4H3;4-6,8,12H,7H2,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4*4-7H,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3;1H4 |
| InChIKey | ACADSIHWLOJDFA-UHFFFAOYSA-N |
| XLogP | 40.02 |
| TPSA | 157.51 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 153 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2156.27 |
| LogP ≤ 5 | 40.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide?
The IUPAC name of 1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide (CID 157067225) is 1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide.
What is the SMILES notation for 1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide?
The canonical SMILES for 1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide is C.CC1=CC(C(C)C)=CS1(=O)=O.COc1ccc(C(C)C)cc1C.COc1ccc(C)cc1C(C)C.Cc1cc(C(C)C)cc(F)c1CF.Cc1cc(C(C)C)cc(F)c1CO.Cc1cc(C(C)C)ccc1CO.Cc1cc(C(C)C)ccn1.Cc1cc(C(C)C)cs1.Cc1cc(F)cc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)n1.Cc1ccnc(C(C)C)c1.Cc1cncc(C(C)C)c1.Cc1csc(C(C)C)n1.
What is the InChIKey of 1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide?
The InChIKey is ACADSIHWLOJDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2.C11H15FO.3C11H16O.C10H13F.C10H14.4C9H13N.C8H12O2S.C8H12S.C7H11NS.CH4/c1-7(2)9-4-8(3)10(6-12)11(13)5-9;1-7(2)9-4-8(3)10(6-13)11(12)5-9;1-8(2)10-5-6-11(12-4)9(3)7-10;1-8(2)10-7-9(3)5-6-11(10)12-4;1-8(2)10-4-5-11(7-12)9(3)6-10;1-7(2)9-4-8(3)5-10(11)6-9;1-8(2)10-6-4-5-9(3)7-10;1-7(2)9-4-8(3)5-10-6-9;1-7(2)9-4-5-10-8(3)6-9;1-7(2)9-6-8(3)4-5-10-9;1-7(2)9-6-4-5-8(3)10-9;1-6(2)8-4-7(3)11(9,10)5-8;1-6(2)8-4-7(3)9-5-8;1-5(2)7-8-6(3)4-9-7;/h4-5,7H,6H2,1-3H3;4-5,7,13H,6H2,1-3H3;2*5-8H,1-4H3;4-6,8,12H,7H2,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4*4-7H,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3;1H4.
What are the key properties of 1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide?
1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide has a molecular weight of 2156.27 g/mol, XLogP of 40.02, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(fluoromethyl)-3-methyl-5-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;(2-fluoro-6-methyl-4-propan-2-ylphenyl)methanol;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;(2-methyl-4-propan-2-ylphenyl)methanol;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-4-propan-2-ylthiophene;2-methyl-4-propan-2-ylthiophene 1,1-dioxide is sourced from PubChem (CID 157067225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157067225 — identifiers, structure, computed properties (public domain)
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