ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate

C8H12F2O3 — CID 162420364

IUPACethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CO)CC(F)(F)C1
InChIInChI=1S/C8H12F2O3/c1-2-13-6(12)7(5-11)3-8(9,10)4-7/h11H,2-5H2,1H3
InChIKeyWKENABIFHZTPLT-UHFFFAOYSA-N
MW194.18 g/mol
LogP0.96
Rot. Bonds3

About ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate

ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate (PubChem CID 162420364) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate
PubChem CID162420364
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Nameethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CO)CC(F)(F)C1
InChIInChI=1S/C8H12F2O3/c1-2-13-6(12)7(5-11)3-8(9,10)4-7/h11H,2-5H2,1H3
InChIKeyWKENABIFHZTPLT-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-(aminomethyl)-2,2-difluorospiro[3.3]heptane-6-carboxylate
CID 138991030
ethyl 1-(hydroxymethyl)-4,4-dimethoxycyclohexane-1-carboxylate
CID 100928348
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
ethyl (1R)-1-amino-3,3-difluorocyclopentane-1-carboxylate
CID 162586046
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl 4,4-difluoro-2-methyloxolane-2-carboxylate
CID 146444920
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate
CID 170334363
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
ethyl 1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate
CID 12035454
ethyl 1-fluorocyclopent-3-ene-1-carboxylate
CID 45090301

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate (CID 162420364) is ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate is CCOC(=O)C1(CO)CC(F)(F)C1.
What is the InChIKey of ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate?
The InChIKey is WKENABIFHZTPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-2-13-6(12)7(5-11)3-8(9,10)4-7/h11H,2-5H2,1H3.
What are the key properties of ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate?
ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate has a molecular weight of 194.18 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 162420364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).