1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid

C11H9BrF2O3 — CID 117492029

IUPAC1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2c(O)c(F)cc(Br)c2F)CCC1
InChIInChI=1S/C11H9BrF2O3/c12-5-4-6(13)9(15)7(8(5)14)11(10(16)17)2-1-3-11/h4,15H,1-3H2,(H,16,17)
InChIKeyQTURWMZZRRHBJK-UHFFFAOYSA-N
MW307.09 g/mol
LogP2.94
Rot. Bonds2

About 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid

1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117492029) has the molecular formula C11H9BrF2O3 and a molecular weight of 307.09 g/mol. Its IUPAC name is 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117492029
Molecular FormulaC11H9BrF2O3
Molecular Weight307.09 g/mol
Exact Mass305.97
IUPAC Name1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2c(O)c(F)cc(Br)c2F)CCC1
InChIInChI=1S/C11H9BrF2O3/c12-5-4-6(13)9(15)7(8(5)14)11(10(16)17)2-1-3-11/h4,15H,1-3H2,(H,16,17)
InChIKeyQTURWMZZRRHBJK-UHFFFAOYSA-N
XLogP2.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117472822
1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117490227
1-(5-bromo-2,3-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492028
1-(2,3,5-trifluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117367168
1-(5-bromo-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117466689
1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117361873
1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117469962
1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid
CID 117114345
1-(6-chloro-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117363611
1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
CID 83412127
1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117462709
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid (CID 117492029) is 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2c(O)c(F)cc(Br)c2F)CCC1.
What is the InChIKey of 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is QTURWMZZRRHBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O3/c12-5-4-6(13)9(15)7(8(5)14)11(10(16)17)2-1-3-11/h4,15H,1-3H2,(H,16,17).
What are the key properties of 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid?
1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 307.09 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117492029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).