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

C7H4BrF3O2 — CID 59643037

IUPAC3-bromo-5-(trifluoromethyl)benzene-1,2-diol
SMILESOc1cc(C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C7H4BrF3O2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2,12-13H
InChIKeyXRMKCHDUDLSUCG-UHFFFAOYSA-N
MW257.00 g/mol
LogP2.88
Rot. Bonds

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

3-bromo-5-(trifluoromethyl)benzene-1,2-diol (PubChem CID 59643037) has the molecular formula C7H4BrF3O2 and a molecular weight of 257.00 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethyl)benzene-1,2-diol
PubChem CID59643037
Molecular FormulaC7H4BrF3O2
Molecular Weight257.00 g/mol
Exact Mass255.93
IUPAC Name3-bromo-5-(trifluoromethyl)benzene-1,2-diol
SMILESOc1cc(C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C7H4BrF3O2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2,12-13H
InChIKeyXRMKCHDUDLSUCG-UHFFFAOYSA-N
XLogP2.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.00
LogP ≤ 52.88
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

2-bromo-6-chloro-4-(trifluoromethyl)phenol
CID 84714200
2-bromo-3-fluoro-5-(trifluoromethyl)phenol
CID 130923632
2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol
CID 77130561
3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid
CID 117497965
2-(1-aminocyclobutyl)-6-bromo-4-(trifluoromethyl)phenol
CID 117494660
1,3-dibromo-2-methyl-5-(trifluoromethyl)benzene;ethane
CID 144858961
2,3-dimethyl-5-(trifluoromethyl)phenol
CID 130769403
3-fluoro-2-methyl-5-(trifluoromethyl)phenol
CID 164891329
2-sulfanyl-3,5-bis(trifluoromethyl)phenol
CID 119023054
3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
CID 117466848
2-bromo-1,3-difluoro-5-(trifluoromethyl)benzene
CID 2778983
2-bromo-5-(trifluoromethyl)benzene-1,4-diol
CID 84708932

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 3-bromo-5-(trifluoromethyl)benzene-1,2-diol (CID 59643037) is 3-bromo-5-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 3-bromo-5-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 3-bromo-5-(trifluoromethyl)benzene-1,2-diol is Oc1cc(C(F)(F)F)cc(Br)c1O.
What is the InChIKey of 3-bromo-5-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is XRMKCHDUDLSUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3O2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2,12-13H.
What are the key properties of 3-bromo-5-(trifluoromethyl)benzene-1,2-diol?
3-bromo-5-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 257.00 g/mol, XLogP of 2.88, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 59643037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).