3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid

C11H10BrFO3 — CID 116930153

IUPAC3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cc(Br)ccc2F)COC1
InChIInChI=1S/C11H10BrFO3/c12-8-1-2-9(13)7(3-8)4-11(10(14)15)5-16-6-11/h1-3H,4-6H2,(H,14,15)
InChIKeyJOHJXKDBCFRAGM-UHFFFAOYSA-N
MW289.10 g/mol
LogP2.23
Rot. Bonds3

About 3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid

3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid (PubChem CID 116930153) has the molecular formula C11H10BrFO3 and a molecular weight of 289.10 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
PubChem CID116930153
Molecular FormulaC11H10BrFO3
Molecular Weight289.10 g/mol
Exact Mass287.98
IUPAC Name3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cc(Br)ccc2F)COC1
InChIInChI=1S/C11H10BrFO3/c12-8-1-2-9(13)7(3-8)4-11(10(14)15)5-16-6-11/h1-3H,4-6H2,(H,14,15)
InChIKeyJOHJXKDBCFRAGM-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178564
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393710
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400296
1-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424139
3-[(2,4-dichlorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930158
1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243086
tert-butyl 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
CID 58136309
3-(aminomethyl)-N-(5-bromo-2-fluorophenyl)oxetane-3-carboxamide
CID 115185546
3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
CID 63014707
1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65195023
1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928808

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid (CID 116930153) is 3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid is O=C(O)C1(Cc2cc(Br)ccc2F)COC1.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid?
The InChIKey is JOHJXKDBCFRAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO3/c12-8-1-2-9(13)7(3-8)4-11(10(14)15)5-16-6-11/h1-3H,4-6H2,(H,14,15).
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid?
3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid has a molecular weight of 289.10 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116930153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).