2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid

C12H10F8O3 — CID 89345079

IUPAC2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid
SMILESO=C(O)COC(C1C2C=CC(C2)C1(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F8O3/c13-9(14)6-2-1-5(3-6)8(9)10(11(15,16)17,12(18,19)20)23-4-7(21)22/h1-2,5-6,8H,3-4H2,(H,21,22)
InChIKeyNRPOBBBIZHGAMA-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.41
Rot. Bonds4

About 2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid

2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid (PubChem CID 89345079) has the molecular formula C12H10F8O3 and a molecular weight of 354.19 g/mol. Its IUPAC name is 2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid
PubChem CID89345079
Molecular FormulaC12H10F8O3
Molecular Weight354.19 g/mol
Exact Mass354.05
IUPAC Name2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid
SMILESO=C(O)COC(C1C2C=CC(C2)C1(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F8O3/c13-9(14)6-2-1-5(3-6)8(9)10(11(15,16)17,12(18,19)20)23-4-7(21)22/h1-2,5-6,8H,3-4H2,(H,21,22)
InChIKeyNRPOBBBIZHGAMA-UHFFFAOYSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.41
H-Bond Donors ≤ 51
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 2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid?
The IUPAC name of 2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid (CID 89345079) is 2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid is O=C(O)COC(C1C2C=CC(C2)C1(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid?
The InChIKey is NRPOBBBIZHGAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F8O3/c13-9(14)6-2-1-5(3-6)8(9)10(11(15,16)17,12(18,19)20)23-4-7(21)22/h1-2,5-6,8H,3-4H2,(H,21,22).
What are the key properties of 2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid?
2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid has a molecular weight of 354.19 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluoro-2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetic acid is sourced from PubChem (CID 89345079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).