(1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H14F2O3 — CID 70992434

IUPAC(1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC(CO)C(F)F)C1CC2C=CC1C2
InChIInChI=1S/C11H14F2O3/c12-10(13)9(5-14)16-11(15)8-4-6-1-2-7(8)3-6/h1-2,6-10,14H,3-5H2
InChIKeyOASVOBAEQFFXNP-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.37
Rot. Bonds4

About (1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 70992434) has the molecular formula C11H14F2O3 and a molecular weight of 232.23 g/mol. Its IUPAC name is (1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID70992434
Molecular FormulaC11H14F2O3
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name(1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC(CO)C(F)F)C1CC2C=CC1C2
InChIInChI=1S/C11H14F2O3/c12-10(13)9(5-14)16-11(15)8-4-6-1-2-7(8)3-6/h1-2,6-10,14H,3-5H2
InChIKeyOASVOBAEQFFXNP-UHFFFAOYSA-N
XLogP1.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-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 (1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 70992434) is (1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC(CO)C(F)F)C1CC2C=CC1C2.
What is the InChIKey of (1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OASVOBAEQFFXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O3/c12-10(13)9(5-14)16-11(15)8-4-6-1-2-7(8)3-6/h1-2,6-10,14H,3-5H2.
What are the key properties of (1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 232.23 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-3-hydroxypropan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 70992434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).