1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid

C11H10BrFO4 — CID 117490227

IUPAC1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2c(O)c(O)cc(Br)c2F)CCC1
InChIInChI=1S/C11H10BrFO4/c12-5-4-6(14)9(15)7(8(5)13)11(10(16)17)2-1-3-11/h4,14-15H,1-3H2,(H,16,17)
InChIKeyJDOUISQWRLOSER-UHFFFAOYSA-N
MW305.10 g/mol
LogP2.51
Rot. Bonds2

About 1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid

1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117490227) has the molecular formula C11H10BrFO4 and a molecular weight of 305.10 g/mol. Its IUPAC name is 1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117490227
Molecular FormulaC11H10BrFO4
Molecular Weight305.10 g/mol
Exact Mass303.97
IUPAC Name1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2c(O)c(O)cc(Br)c2F)CCC1
InChIInChI=1S/C11H10BrFO4/c12-5-4-6(14)9(15)7(8(5)13)11(10(16)17)2-1-3-11/h4,14-15H,1-3H2,(H,16,17)
InChIKeyJDOUISQWRLOSER-UHFFFAOYSA-N
XLogP2.51
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492029
1-(5-bromo-2,3-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492028
1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117472822
1-(2,3,5-trifluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117367168
1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117361873
1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117462709
1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117469962
1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388633
1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid
CID 117114345
1-(5-bromo-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117466689
1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
CID 83412127
4-(1-carboxycyclobutyl)-3,5-difluorobenzoic acid
CID 117393397

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid (CID 117490227) is 1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2c(O)c(O)cc(Br)c2F)CCC1.
What is the InChIKey of 1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is JDOUISQWRLOSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO4/c12-5-4-6(14)9(15)7(8(5)13)11(10(16)17)2-1-3-11/h4,14-15H,1-3H2,(H,16,17).
What are the key properties of 1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid?
1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 305.10 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117490227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).