methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate

C8H10F2O3 — CID 167733091

IUPACmethyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(CO)(C1)C2(F)F
InChIInChI=1S/C8H10F2O3/c1-13-5(12)7-2-6(3-7,4-11)8(7,9)10/h11H,2-4H2,1H3
InChIKeyQSEAZXWVBOGOMF-UHFFFAOYSA-N
MW192.16 g/mol
LogP0.57
Rot. Bonds2

About methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate

methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 167733091) has the molecular formula C8H10F2O3 and a molecular weight of 192.16 g/mol. Its IUPAC name is methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID167733091
Molecular FormulaC8H10F2O3
Molecular Weight192.16 g/mol
Exact Mass192.06
IUPAC Namemethyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(CO)(C1)C2(F)F
InChIInChI=1S/C8H10F2O3/c1-13-5(12)7-2-6(3-7,4-11)8(7,9)10/h11H,2-4H2,1H3
InChIKeyQSEAZXWVBOGOMF-UHFFFAOYSA-N
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate (CID 167733091) is methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(CO)(C1)C2(F)F.
What is the InChIKey of methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is QSEAZXWVBOGOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O3/c1-13-5(12)7-2-6(3-7,4-11)8(7,9)10/h11H,2-4H2,1H3.
What are the key properties of methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate?
methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 192.16 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 167733091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).