2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene

C22H29FO — CID 164953864

IUPAC2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C22H29FO/c1-14-11-17(23)12-15(2)20(14)24-19-10-9-16(21(3,4)5)13-18(19)22(6,7)8/h9-13H,1-8H3
InChIKeyQDBDLERHNJXSBQ-UHFFFAOYSA-N
MW328.47 g/mol
LogP6.83
Rot. Bonds2

About 2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene

2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene (PubChem CID 164953864) has the molecular formula C22H29FO and a molecular weight of 328.47 g/mol. Its IUPAC name is 2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene
PubChem CID164953864
Molecular FormulaC22H29FO
Molecular Weight328.47 g/mol
Exact Mass328.22
IUPAC Name2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C22H29FO/c1-14-11-17(23)12-15(2)20(14)24-19-10-9-16(21(3,4)5)13-18(19)22(6,7)8/h9-13H,1-8H3
InChIKeyQDBDLERHNJXSBQ-UHFFFAOYSA-N
XLogP6.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.47
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol
CID 167107139
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde
CID 106529538
2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin
CID 160778767
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
(2,4-ditert-butylphenoxy)-methylphosphane
CID 23594675
2-(2-bromophenoxy)-5-fluoro-1,3-dimethylbenzene
CID 175365323
2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline
CID 63457104
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
ditert-butyl-(2,4-ditert-butylphenoxy)phosphane
CID 137456665
2,4-ditert-butyl-1-prop-2-ynoxybenzene
CID 50886344

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene (CID 164953864) is 2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene?
The InChIKey is QDBDLERHNJXSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO/c1-14-11-17(23)12-15(2)20(14)24-19-10-9-16(21(3,4)5)13-18(19)22(6,7)8/h9-13H,1-8H3.
What are the key properties of 2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene?
2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene has a molecular weight of 328.47 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 164953864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).