5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol

C22H20BrFO2 — CID 21015055

IUPAC5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol
SMILESCc1c(C)c(-c2ccc(OCc3ccccc3)c(F)c2)c(O)c(C)c1Br
InChIInChI=1S/C22H20BrFO2/c1-13-14(2)21(23)15(3)22(25)20(13)17-9-10-19(18(24)11-17)26-12-16-7-5-4-6-8-16/h4-11,25H,12H2,1-3H3
InChIKeyLLGPYXQCBIVIQZ-UHFFFAOYSA-N
MW415.30 g/mol
LogP6.47
Rot. Bonds4

About 5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol

5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol (PubChem CID 21015055) has the molecular formula C22H20BrFO2 and a molecular weight of 415.30 g/mol. Its IUPAC name is 5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol.

Molecular Properties

Compound Name5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol
PubChem CID21015055
Molecular FormulaC22H20BrFO2
Molecular Weight415.30 g/mol
Exact Mass414.06
IUPAC Name5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol
SMILESCc1c(C)c(-c2ccc(OCc3ccccc3)c(F)c2)c(O)c(C)c1Br
InChIInChI=1S/C22H20BrFO2/c1-13-14(2)21(23)15(3)22(25)20(13)17-9-10-19(18(24)11-17)26-12-16-7-5-4-6-8-16/h4-11,25H,12H2,1-3H3
InChIKeyLLGPYXQCBIVIQZ-UHFFFAOYSA-N
XLogP6.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.30
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol?
The IUPAC name of 5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol (CID 21015055) is 5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol.
What is the SMILES notation for 5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol?
The canonical SMILES for 5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol is Cc1c(C)c(-c2ccc(OCc3ccccc3)c(F)c2)c(O)c(C)c1Br.
What is the InChIKey of 5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol?
The InChIKey is LLGPYXQCBIVIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFO2/c1-13-14(2)21(23)15(3)22(25)20(13)17-9-10-19(18(24)11-17)26-12-16-7-5-4-6-8-16/h4-11,25H,12H2,1-3H3.
What are the key properties of 5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol?
5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol has a molecular weight of 415.30 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol is sourced from PubChem (CID 21015055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).