1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene

C43H61FO5 — CID 158805724

IUPAC1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene
SMILESCC(C)(C)Oc1ccccc1.COc1ccc(OC(C)(C)C)cc1.Cc1cc(F)cc(OC(C)(C)C)c1.Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C11H15FO.C11H16O2.C11H16O.C10H14O/c1-8-5-9(12)7-10(6-8)13-11(2,3)4;1-11(2,3)13-10-7-5-9(12-4)6-8-10;1-9-5-7-10(8-6-9)12-11(2,3)4;1-10(2,3)11-9-7-5-4-6-8-9/h5-7H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;4-8H,1-3H3
InChIKeyIUBAFJSWEBHTGO-UHFFFAOYSA-N
MW676.95 g/mol
LogP12.22
Rot. Bonds5

About 1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene

1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene (PubChem CID 158805724) has the molecular formula C43H61FO5 and a molecular weight of 676.95 g/mol. Its IUPAC name is 1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene.

Molecular Properties

Compound Name1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene
PubChem CID158805724
Molecular FormulaC43H61FO5
Molecular Weight676.95 g/mol
Exact Mass676.45
IUPAC Name1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene
SMILESCC(C)(C)Oc1ccccc1.COc1ccc(OC(C)(C)C)cc1.Cc1cc(F)cc(OC(C)(C)C)c1.Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C11H15FO.C11H16O2.C11H16O.C10H14O/c1-8-5-9(12)7-10(6-8)13-11(2,3)4;1-11(2,3)13-10-7-5-9(12-4)6-8-10;1-9-5-7-10(8-6-9)12-11(2,3)4;1-10(2,3)11-9-7-5-4-6-8-9/h5-7H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;4-8H,1-3H3
InChIKeyIUBAFJSWEBHTGO-UHFFFAOYSA-N
XLogP12.22
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.95
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-3-[(2-methylpropan-2-yl)oxy]benzene;tris(1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene);(2-methylpropan-2-yl)oxybenzene;4-[(2-methylpropan-2-yl)oxy]benzonitrile;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-one
CID 161076816
4-fluoro-1-methyl-2-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 161463875
2-methoxy-6-[(2-methylpropan-2-yl)oxy]naphthalene
CID 155296690
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 161423888
1-(113C)methoxy-4-methylbenzene
CID 166176950
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
anisole;ethane;methoxymethane;toluene
CID 91157363
anisole;ethane;methane;toluene
CID 162203446
1-methoxy-4-methylbenzene;phenol
CID 167630836
bis(4-fluorophenyl)-phenylsulfanium;(2,4-dimethylphenyl)-diphenylsulfanium;diphenyl-(2,4,6-trimethylphenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 161050471

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene?
The IUPAC name of 1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene (CID 158805724) is 1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene.
What is the SMILES notation for 1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene?
The canonical SMILES for 1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene is CC(C)(C)Oc1ccccc1.COc1ccc(OC(C)(C)C)cc1.Cc1cc(F)cc(OC(C)(C)C)c1.Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene?
The InChIKey is IUBAFJSWEBHTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO.C11H16O2.C11H16O.C10H14O/c1-8-5-9(12)7-10(6-8)13-11(2,3)4;1-11(2,3)13-10-7-5-9(12-4)6-8-10;1-9-5-7-10(8-6-9)12-11(2,3)4;1-10(2,3)11-9-7-5-4-6-8-9/h5-7H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;4-8H,1-3H3.
What are the key properties of 1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene?
1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene has a molecular weight of 676.95 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methyl-5-[(2-methylpropan-2-yl)oxy]benzene;1-methoxy-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene is sourced from PubChem (CID 158805724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).