[4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate

C10H12F2O2 — CID 69023581

IUPAC[4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate
SMILESCC(=O)OC1CC2(C(F)F)C=CC1C2
InChIInChI=1S/C10H12F2O2/c1-6(13)14-8-5-10(9(11)12)3-2-7(8)4-10/h2-3,7-9H,4-5H2,1H3
InChIKeyZZPUMEOWHNHBDL-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.15
Rot. Bonds2

About [4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate

[4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate (PubChem CID 69023581) has the molecular formula C10H12F2O2 and a molecular weight of 202.20 g/mol. Its IUPAC name is [4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate.

Molecular Properties

Compound Name[4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate
PubChem CID69023581
Molecular FormulaC10H12F2O2
Molecular Weight202.20 g/mol
Exact Mass202.08
IUPAC Name[4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate
SMILESCC(=O)OC1CC2(C(F)F)C=CC1C2
InChIInChI=1S/C10H12F2O2/c1-6(13)14-8-5-10(9(11)12)3-2-7(8)4-10/h2-3,7-9H,4-5H2,1H3
InChIKeyZZPUMEOWHNHBDL-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate?
The IUPAC name of [4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate (CID 69023581) is [4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate.
What is the SMILES notation for [4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate?
The canonical SMILES for [4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate is CC(=O)OC1CC2(C(F)F)C=CC1C2.
What is the InChIKey of [4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate?
The InChIKey is ZZPUMEOWHNHBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O2/c1-6(13)14-8-5-10(9(11)12)3-2-7(8)4-10/h2-3,7-9H,4-5H2,1H3.
What are the key properties of [4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate?
[4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate has a molecular weight of 202.20 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate is sourced from PubChem (CID 69023581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).