5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol

C9H9BrF2O3 — CID 107140464

IUPAC5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol
SMILESCOc1ccc(C(O)C(F)(F)Br)cc1O
InChIInChI=1S/C9H9BrF2O3/c1-15-7-3-2-5(4-6(7)13)8(14)9(10,11)12/h2-4,8,13-14H,1H3
InChIKeyMTSOBUVXTPGLOO-UHFFFAOYSA-N
MW283.07 g/mol
LogP2.42
Rot. Bonds3

About 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol

5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol (PubChem CID 107140464) has the molecular formula C9H9BrF2O3 and a molecular weight of 283.07 g/mol. Its IUPAC name is 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol.

Molecular Properties

Compound Name5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol
PubChem CID107140464
Molecular FormulaC9H9BrF2O3
Molecular Weight283.07 g/mol
Exact Mass281.97
IUPAC Name5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol
SMILESCOc1ccc(C(O)C(F)(F)Br)cc1O
InChIInChI=1S/C9H9BrF2O3/c1-15-7-3-2-5(4-6(7)13)8(14)9(10,11)12/h2-4,8,13-14H,1H3
InChIKeyMTSOBUVXTPGLOO-UHFFFAOYSA-N
XLogP2.42
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.07
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile
CID 107140527
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-methoxyphenol
CID 66511017
5-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-methoxyphenol
CID 171160755
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde
CID 90358895
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol
CID 171162182
(1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
CID 10247286
tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate
CID 66337444
2-(3-hydroxy-4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 54892827
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100
(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 94425310
5-[(1R,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237715

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol?
The IUPAC name of 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol (CID 107140464) is 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol.
What is the SMILES notation for 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol?
The canonical SMILES for 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol is COc1ccc(C(O)C(F)(F)Br)cc1O.
What is the InChIKey of 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol?
The InChIKey is MTSOBUVXTPGLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2O3/c1-15-7-3-2-5(4-6(7)13)8(14)9(10,11)12/h2-4,8,13-14H,1H3.
What are the key properties of 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol?
5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol has a molecular weight of 283.07 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxyphenol is sourced from PubChem (CID 107140464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).