3-bromo-5-(difluoromethyl)benzene-1,2-diol

C7H5BrF2O2 — CID 84700981

IUPAC3-bromo-5-(difluoromethyl)benzene-1,2-diol
SMILESOc1cc(C(F)F)cc(Br)c1O
InChIInChI=1S/C7H5BrF2O2/c8-4-1-3(7(9)10)2-5(11)6(4)12/h1-2,7,11-12H
InChIKeySRIAFXVKTVNCQA-UHFFFAOYSA-N
MW239.02 g/mol
LogP2.80
Rot. Bonds1

About 3-bromo-5-(difluoromethyl)benzene-1,2-diol

3-bromo-5-(difluoromethyl)benzene-1,2-diol (PubChem CID 84700981) has the molecular formula C7H5BrF2O2 and a molecular weight of 239.02 g/mol. Its IUPAC name is 3-bromo-5-(difluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-5-(difluoromethyl)benzene-1,2-diol
PubChem CID84700981
Molecular FormulaC7H5BrF2O2
Molecular Weight239.02 g/mol
Exact Mass237.94
IUPAC Name3-bromo-5-(difluoromethyl)benzene-1,2-diol
SMILESOc1cc(C(F)F)cc(Br)c1O
InChIInChI=1S/C7H5BrF2O2/c8-4-1-3(7(9)10)2-5(11)6(4)12/h1-2,7,11-12H
InChIKeySRIAFXVKTVNCQA-UHFFFAOYSA-N
XLogP2.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.02
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[3-bromo-5-(difluoromethyl)-2-hydroxyphenyl]ethanone
CID 131573369
4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dibromophenol
CID 131086526
1-(3-bromo-4,5-dihydroxyphenyl)ethyl sulfate
CID 20846897
1-bromo-5-(difluoromethyl)-3-fluoro-2-(trifluoromethyl)benzene
CID 171007965
1-bromo-5-(difluoromethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 154701053
3-bromo-5-(trifluoromethyl)benzene-1,2-diol
CID 59643037
4-(1-amino-2,2-difluoroethyl)-2-bromo-6-methoxyphenol
CID 130062366
4-bromo-5-(difluoromethyl)-2-fluorophenol
CID 119008517
4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-dibromophenol
CID 171261172
1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone
CID 131569733
methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate
CID 131537933
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol
CID 66510459

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(difluoromethyl)benzene-1,2-diol?
The IUPAC name of 3-bromo-5-(difluoromethyl)benzene-1,2-diol (CID 84700981) is 3-bromo-5-(difluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 3-bromo-5-(difluoromethyl)benzene-1,2-diol?
The canonical SMILES for 3-bromo-5-(difluoromethyl)benzene-1,2-diol is Oc1cc(C(F)F)cc(Br)c1O.
What is the InChIKey of 3-bromo-5-(difluoromethyl)benzene-1,2-diol?
The InChIKey is SRIAFXVKTVNCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF2O2/c8-4-1-3(7(9)10)2-5(11)6(4)12/h1-2,7,11-12H.
What are the key properties of 3-bromo-5-(difluoromethyl)benzene-1,2-diol?
3-bromo-5-(difluoromethyl)benzene-1,2-diol has a molecular weight of 239.02 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(difluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 84700981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).