2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate

C9H12F2O2 — CID 58225739

IUPAC2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate
SMILESO=C(OC1CC2CCC1C2)C(F)F
InChIInChI=1S/C9H12F2O2/c10-8(11)9(12)13-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2
InChIKeyVQRMXAJYLIYWHB-UHFFFAOYSA-N
MW190.19 g/mol
LogP1.98
Rot. Bonds2

About 2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate

2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate (PubChem CID 58225739) has the molecular formula C9H12F2O2 and a molecular weight of 190.19 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate
PubChem CID58225739
Molecular FormulaC9H12F2O2
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate
SMILESO=C(OC1CC2CCC1C2)C(F)F
InChIInChI=1S/C9H12F2O2/c10-8(11)9(12)13-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2
InChIKeyVQRMXAJYLIYWHB-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate (CID 58225739) is 2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate is O=C(OC1CC2CCC1C2)C(F)F.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate?
The InChIKey is VQRMXAJYLIYWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O2/c10-8(11)9(12)13-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate?
2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate has a molecular weight of 190.19 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 2,2-difluoroacetate is sourced from PubChem (CID 58225739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).