[4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate

C21H28F2O2 — CID 90141615

IUPAC[4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate
SMILESCC(=O)Oc1cc(F)c(C2CC3CC2C(C(C)C)C3C(C)C)c(F)c1
InChIInChI=1S/C21H28F2O2/c1-10(2)19-13-6-15(20(19)11(3)4)16(7-13)21-17(22)8-14(9-18(21)23)25-12(5)24/h8-11,13,15-16,19-20H,6-7H2,1-5H3
InChIKeyLBQOZNGTWYCVIZ-UHFFFAOYSA-N
MW350.45 g/mol
LogP5.56
Rot. Bonds4

About [4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate

[4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate (PubChem CID 90141615) has the molecular formula C21H28F2O2 and a molecular weight of 350.45 g/mol. Its IUPAC name is [4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate.

Molecular Properties

Compound Name[4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate
PubChem CID90141615
Molecular FormulaC21H28F2O2
Molecular Weight350.45 g/mol
Exact Mass350.21
IUPAC Name[4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate
SMILESCC(=O)Oc1cc(F)c(C2CC3CC2C(C(C)C)C3C(C)C)c(F)c1
InChIInChI=1S/C21H28F2O2/c1-10(2)19-13-6-15(20(19)11(3)4)16(7-13)21-17(22)8-14(9-18(21)23)25-12(5)24/h8-11,13,15-16,19-20H,6-7H2,1-5H3
InChIKeyLBQOZNGTWYCVIZ-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.45
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate 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 [4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate?
The IUPAC name of [4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate (CID 90141615) is [4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate.
What is the SMILES notation for [4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate?
The canonical SMILES for [4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate is CC(=O)Oc1cc(F)c(C2CC3CC2C(C(C)C)C3C(C)C)c(F)c1.
What is the InChIKey of [4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate?
The InChIKey is LBQOZNGTWYCVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2O2/c1-10(2)19-13-6-15(20(19)11(3)4)16(7-13)21-17(22)8-14(9-18(21)23)25-12(5)24/h8-11,13,15-16,19-20H,6-7H2,1-5H3.
What are the key properties of [4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate?
[4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate has a molecular weight of 350.45 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5,6-di(propan-2-yl)-2-bicyclo[2.2.1]heptanyl]-3,5-difluorophenyl] acetate is sourced from PubChem (CID 90141615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).