2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate

C9H11F2O3- — CID 164746496

IUPAC2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C([O-])C(F)(F)C1(O)CC2CCC1C2
InChIInChI=1S/C9H12F2O3/c10-9(11,7(12)13)8(14)4-5-1-2-6(8)3-5/h5-6,14H,1-4H2,(H,12,13)/p-1
InChIKeyDOKCQUJKVFKSAQ-UHFFFAOYSA-M
MW205.18 g/mol
LogP-0.08
Rot. Bonds2

About 2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate

2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 164746496) has the molecular formula C9H11F2O3- and a molecular weight of 205.18 g/mol. Its IUPAC name is 2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID164746496
Molecular FormulaC9H11F2O3-
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C([O-])C(F)(F)C1(O)CC2CCC1C2
InChIInChI=1S/C9H12F2O3/c10-9(11,7(12)13)8(14)4-5-1-2-6(8)3-5/h5-6,14H,1-4H2,(H,12,13)/p-1
InChIKeyDOKCQUJKVFKSAQ-UHFFFAOYSA-M
XLogP-0.08
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of 2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate (CID 164746496) is 2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for 2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for 2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate is O=C([O-])C(F)(F)C1(O)CC2CCC1C2.
What is the InChIKey of 2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is DOKCQUJKVFKSAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12F2O3/c10-9(11,7(12)13)8(14)4-5-1-2-6(8)3-5/h5-6,14H,1-4H2,(H,12,13)/p-1.
What are the key properties of 2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate?
2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 205.18 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 164746496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).