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2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol

C21H27FO2 — CID 167107139

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1C(C)(C)C
InChIInChI=1S/C21H27FO2/c1-13-10-16(22)11-14(2)19(13)24-18-9-8-15(21(6,7)23)12-17(18)20(3,4)5/h8-12,23H,1-7H3
InChIKeyOEHAPDFMXDOMQN-UHFFFAOYSA-N
MW330.44 g/mol
LogP5.76
Rot. Bonds3

About 2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol

2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol (PubChem CID 167107139) has the molecular formula C21H27FO2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol
PubChem CID167107139
Molecular FormulaC21H27FO2
Molecular Weight330.44 g/mol
Exact Mass330.20
IUPAC Name2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1C(C)(C)C
InChIInChI=1S/C21H27FO2/c1-13-10-16(22)11-14(2)19(13)24-18-9-8-15(21(6,7)23)12-17(18)20(3,4)5/h8-12,23H,1-7H3
InChIKeyOEHAPDFMXDOMQN-UHFFFAOYSA-N
XLogP5.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.44
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol?
The IUPAC name of 2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol (CID 167107139) is 2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol.
What is the SMILES notation for 2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol?
The canonical SMILES for 2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1C(C)(C)C.
What is the InChIKey of 2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol?
The InChIKey is OEHAPDFMXDOMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO2/c1-13-10-16(22)11-14(2)19(13)24-18-9-8-15(21(6,7)23)12-17(18)20(3,4)5/h8-12,23H,1-7H3.
What are the key properties of 2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol?
2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol has a molecular weight of 330.44 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol is sourced from PubChem (CID 167107139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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