1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol

C11H12BrF3O3 — CID 167974696

IUPAC1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol
SMILESCOc1ccc(Br)c(OCC(O)CC(F)(F)F)c1
InChIInChI=1S/C11H12BrF3O3/c1-17-8-2-3-9(12)10(4-8)18-6-7(16)5-11(13,14)15/h2-4,7,16H,5-6H2,1H3
InChIKeyWWFVPKPFHQUGFL-UHFFFAOYSA-N
MW329.11 g/mol
LogP3.15
Rot. Bonds5

About 1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol

1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol (PubChem CID 167974696) has the molecular formula C11H12BrF3O3 and a molecular weight of 329.11 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol
PubChem CID167974696
Molecular FormulaC11H12BrF3O3
Molecular Weight329.11 g/mol
Exact Mass327.99
IUPAC Name1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol
SMILESCOc1ccc(Br)c(OCC(O)CC(F)(F)F)c1
InChIInChI=1S/C11H12BrF3O3/c1-17-8-2-3-9(12)10(4-8)18-6-7(16)5-11(13,14)15/h2-4,7,16H,5-6H2,1H3
InChIKeyWWFVPKPFHQUGFL-UHFFFAOYSA-N
XLogP3.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.11
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol
CID 166218971
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
1-bromo-4-methoxy-2-prop-2-enoxybenzene
CID 14703422
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609
3-(2-bromo-4-methoxyphenoxy)-2-methylpropan-1-ol
CID 104705248
3-(2-amino-5-methoxyphenoxy)propane-1,2-diol
CID 102702275
4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol
CID 167828364
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601
5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 63899578
2-(2-bromo-5-methoxyphenoxy)-N,N-dimethylacetamide
CID 172906988
3-[2-(1-hydroxyethyl)-5-methoxyphenoxy]propane-1,2-diol
CID 82850808
1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol
CID 60886437

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol?
The IUPAC name of 1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol (CID 167974696) is 1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for 1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol is COc1ccc(Br)c(OCC(O)CC(F)(F)F)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol?
The InChIKey is WWFVPKPFHQUGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O3/c1-17-8-2-3-9(12)10(4-8)18-6-7(16)5-11(13,14)15/h2-4,7,16H,5-6H2,1H3.
What are the key properties of 1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol?
1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol has a molecular weight of 329.11 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenoxy)-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 167974696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).