4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid

C11H16F2O2 — CID 23237321

IUPAC4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid
SMILESO=C(O)C(F)(F)CC[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C11H16F2O2/c12-11(13,10(14)15)4-3-9-6-7-1-2-8(9)5-7/h7-9H,1-6H2,(H,14,15)/t7-,8+,9+/m1/s1
InChIKeyCXFUVXUHAZKLSW-VGMNWLOBSA-N
MW218.24 g/mol
LogP2.92
Rot. Bonds4

About 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid

4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid (PubChem CID 23237321) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid.

Molecular Properties

Compound Name4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid
PubChem CID23237321
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Name4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid
SMILESO=C(O)C(F)(F)CC[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C11H16F2O2/c12-11(13,10(14)15)4-3-9-6-7-1-2-8(9)5-7/h7-9H,1-6H2,(H,14,15)/t7-,8+,9+/m1/s1
InChIKeyCXFUVXUHAZKLSW-VGMNWLOBSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid?
The IUPAC name of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid (CID 23237321) is 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid.
What is the SMILES notation for 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid?
The canonical SMILES for 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid is O=C(O)C(F)(F)CC[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid?
The InChIKey is CXFUVXUHAZKLSW-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H16F2O2/c12-11(13,10(14)15)4-3-9-6-7-1-2-8(9)5-7/h7-9H,1-6H2,(H,14,15)/t7-,8+,9+/m1/s1.
What are the key properties of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid?
4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid has a molecular weight of 218.24 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoic acid is sourced from PubChem (CID 23237321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).