(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate

C11H16F2O3 — CID 59602458

IUPAC(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1CC2CC(O)C1C2
InChIInChI=1S/C11H16F2O3/c1-11(12,13)10(15)16-5-7-2-6-3-8(7)9(14)4-6/h6-9,14H,2-5H2,1H3
InChIKeyNPAVWMUXTWESNE-UHFFFAOYSA-N
MW234.24 g/mol
LogP1.59
Rot. Bonds3

About (6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate

(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate (PubChem CID 59602458) has the molecular formula C11H16F2O3 and a molecular weight of 234.24 g/mol. Its IUPAC name is (6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate
PubChem CID59602458
Molecular FormulaC11H16F2O3
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Name(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC1CC2CC(O)C1C2
InChIInChI=1S/C11H16F2O3/c1-11(12,13)10(15)16-5-7-2-6-3-8(7)9(14)4-6/h6-9,14H,2-5H2,1H3
InChIKeyNPAVWMUXTWESNE-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Trifluoroacetyl-alpha-fenchol
CID 556853
Trifluoroacetyl-camphenilol
CID 578869
[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826538
[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 21041939
[5,6-Bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21063641
[5-(1,1,1-Trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 23545329
[5-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 23597959
[5-[2-(Difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 57568929
[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 57592009
3-(3,3,3-Trifluoro-2-hydroxy-2-methylpropyl)bicyclo[2.2.1]heptan-2-ol
CID 57641543
2-(6-Butan-2-yloxy-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57676298
[5,6-Bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-methylbutanoate
CID 57806660

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate?
The IUPAC name of (6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate (CID 59602458) is (6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate.
What is the SMILES notation for (6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate?
The canonical SMILES for (6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC1CC2CC(O)C1C2.
What is the InChIKey of (6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate?
The InChIKey is NPAVWMUXTWESNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O3/c1-11(12,13)10(15)16-5-7-2-6-3-8(7)9(14)4-6/h6-9,14H,2-5H2,1H3.
What are the key properties of (6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate?
(6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate has a molecular weight of 234.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate is sourced from PubChem (CID 59602458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).