4,4-difluoropiperidin-1-ium acetate

C7H13F2NO2 — CID 66968437

IUPAC4,4-difluoropiperidin-1-ium acetate
SMILESCC(=O)[O-].FC1(F)CC[NH2+]CC1
InChIInChI=1S/C5H9F2N.C2H4O2/c6-5(7)1-3-8-4-2-5;1-2(3)4/h8H,1-4H2;1H3,(H,3,4)
InChIKeyKMOWEQLNHUNFGW-UHFFFAOYSA-N
MW181.18 g/mol
LogP-1.26
Rot. Bonds

About 4,4-difluoropiperidin-1-ium acetate

4,4-difluoropiperidin-1-ium acetate (PubChem CID 66968437) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is 4,4-difluoropiperidin-1-ium acetate.

Molecular Properties

Compound Name4,4-difluoropiperidin-1-ium acetate
PubChem CID66968437
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Name4,4-difluoropiperidin-1-ium acetate
SMILESCC(=O)[O-].FC1(F)CC[NH2+]CC1
InChIInChI=1S/C5H9F2N.C2H4O2/c6-5(7)1-3-8-4-2-5;1-2(3)4/h8H,1-4H2;1H3,(H,3,4)
InChIKeyKMOWEQLNHUNFGW-UHFFFAOYSA-N
XLogP-1.26
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoropiperidin-1-ium acetate?
The IUPAC name of 4,4-difluoropiperidin-1-ium acetate (CID 66968437) is 4,4-difluoropiperidin-1-ium acetate.
What is the SMILES notation for 4,4-difluoropiperidin-1-ium acetate?
The canonical SMILES for 4,4-difluoropiperidin-1-ium acetate is CC(=O)[O-].FC1(F)CC[NH2+]CC1.
What is the InChIKey of 4,4-difluoropiperidin-1-ium acetate?
The InChIKey is KMOWEQLNHUNFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2N.C2H4O2/c6-5(7)1-3-8-4-2-5;1-2(3)4/h8H,1-4H2;1H3,(H,3,4).
What are the key properties of 4,4-difluoropiperidin-1-ium acetate?
4,4-difluoropiperidin-1-ium acetate has a molecular weight of 181.18 g/mol, XLogP of -1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoropiperidin-1-ium acetate is sourced from PubChem (CID 66968437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).