methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate

C7H9BrF2O2 — CID 146155096

IUPACmethyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate
SMILESCOC(=O)C1(CBr)CC(F)(F)C1
InChIInChI=1S/C7H9BrF2O2/c1-12-5(11)6(4-8)2-7(9,10)3-6/h2-4H2,1H3
InChIKeySFYVOAYDKQGBFF-UHFFFAOYSA-N
MW243.05 g/mol
LogP1.97
Rot. Bonds2

About methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate

methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate (PubChem CID 146155096) has the molecular formula C7H9BrF2O2 and a molecular weight of 243.05 g/mol. Its IUPAC name is methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate
PubChem CID146155096
Molecular FormulaC7H9BrF2O2
Molecular Weight243.05 g/mol
Exact Mass241.98
IUPAC Namemethyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate
SMILESCOC(=O)C1(CBr)CC(F)(F)C1
InChIInChI=1S/C7H9BrF2O2/c1-12-5(11)6(4-8)2-7(9,10)3-6/h2-4H2,1H3
InChIKeySFYVOAYDKQGBFF-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.05
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,3-difluoro-1-(8-hydroxyoctyl)cyclobutane-1-carboxylate
CID 155658226
3,3-difluoro-1-(methoxymethyl)cyclobutane-1-carboxylic acid
CID 155943483
2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 54275810
ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 162420364
3,3-difluoro-1-(fluoromethyl)cyclobutane-1-carboxylic acid
CID 118062622
methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 115013996
3,3-difluoro-1-(2-methylpropyl)cyclobutane-1-carboxylic acid
CID 115018921
methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate
CID 115013730
methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride
CID 170913019
methyl 3-[(4,4-difluoropiperidin-1-yl)methyl]oxetane-3-carboxylate
CID 116991268
methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate
CID 125474845
methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate
CID 59050089

Frequently Asked Questions

What is the IUPAC name of methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate (CID 146155096) is methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate is COC(=O)C1(CBr)CC(F)(F)C1.
What is the InChIKey of methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate?
The InChIKey is SFYVOAYDKQGBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF2O2/c1-12-5(11)6(4-8)2-7(9,10)3-6/h2-4H2,1H3.
What are the key properties of methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate?
methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate has a molecular weight of 243.05 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate is sourced from PubChem (CID 146155096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).