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

C32H44F2O3 — CID 161463875

IUPAC4-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
SMILESCC(C)(C)Oc1cccc(F)c1.Cc1ccc(F)cc1OC(C)(C)C.Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C11H15FO.C11H16O.C10H13FO/c1-8-5-6-9(12)7-10(8)13-11(2,3)4;1-9-5-7-10(8-6-9)12-11(2,3)4;1-10(2,3)12-9-6-4-5-8(11)7-9/h5-7H,1-4H3;5-8H,1-4H3;4-7H,1-3H3
InChIKeyWCEAXSSLSUDFCJ-UHFFFAOYSA-N
MW514.70 g/mol
LogP9.49
Rot. Bonds3

About 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

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 (PubChem CID 161463875) has the molecular formula C32H44F2O3 and a molecular weight of 514.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID161463875
Molecular FormulaC32H44F2O3
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Name4-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
SMILESCC(C)(C)Oc1cccc(F)c1.Cc1ccc(F)cc1OC(C)(C)C.Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C11H15FO.C11H16O.C10H13FO/c1-8-5-6-9(12)7-10(8)13-11(2,3)4;1-9-5-7-10(8-6-9)12-11(2,3)4;1-10(2,3)12-9-6-4-5-8(11)7-9/h5-7H,1-4H3;5-8H,1-4H3;4-7H,1-3H3
InChIKeyWCEAXSSLSUDFCJ-UHFFFAOYSA-N
XLogP9.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-(3-fluorophenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]aniline
CID 82537145
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
1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene
CID 167686805
2-chloro-1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 118299415
1-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 123252856
2-(3-fluorophenoxy)-2-methylpropan-1-ol
CID 82075160
1-bromo-4-fluoro-2-[(2-methylpropan-2-yl)oxy]benzene
CID 101467707
4-fluoro-1-methoxy-2-[(2-methylpropan-2-yl)oxy]benzene
CID 53484257
2-(3-fluorophenoxy)-2-methylpropan-1-amine
CID 28917625
1-chloro-3-[(2-methylpropan-2-yl)oxy]benzene
CID 11298360
2-(5-fluoro-2-methylphenoxy)-2-methylbutan-1-amine
CID 102986123

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Oc1cccc(F)c1.Cc1ccc(F)cc1OC(C)(C)C.Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is WCEAXSSLSUDFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO.C11H16O.C10H13FO/c1-8-5-6-9(12)7-10(8)13-11(2,3)4;1-9-5-7-10(8-6-9)12-11(2,3)4;1-10(2,3)12-9-6-4-5-8(11)7-9/h5-7H,1-4H3;5-8H,1-4H3;4-7H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 514.70 g/mol, XLogP of 9.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161463875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).