3,3-difluoropiperidin-4-one;hydrate;hydrochloride

C5H10ClF2NO2 — CID 122197696

IUPAC3,3-difluoropiperidin-4-one;hydrate;hydrochloride
SMILESCl.O.O=C1CCNCC1(F)F
InChIInChI=1S/C5H7F2NO.ClH.H2O/c6-5(7)3-8-2-1-4(5)9;;/h8H,1-3H2;1H;1H2
InChIKeyJDXZKSGCCDJTDQ-UHFFFAOYSA-N
MW189.59 g/mol
LogP-0.22
Rot. Bonds

About 3,3-difluoropiperidin-4-one;hydrate;hydrochloride

3,3-difluoropiperidin-4-one;hydrate;hydrochloride (PubChem CID 122197696) has the molecular formula C5H10ClF2NO2 and a molecular weight of 189.59 g/mol. Its IUPAC name is 3,3-difluoropiperidin-4-one;hydrate;hydrochloride.

Molecular Properties

Compound Name3,3-difluoropiperidin-4-one;hydrate;hydrochloride
PubChem CID122197696
Molecular FormulaC5H10ClF2NO2
Molecular Weight189.59 g/mol
Exact Mass189.04
IUPAC Name3,3-difluoropiperidin-4-one;hydrate;hydrochloride
SMILESCl.O.O=C1CCNCC1(F)F
InChIInChI=1S/C5H7F2NO.ClH.H2O/c6-5(7)3-8-2-1-4(5)9;;/h8H,1-3H2;1H;1H2
InChIKeyJDXZKSGCCDJTDQ-UHFFFAOYSA-N
XLogP-0.22
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.59
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoropiperidin-4-one;hydrate;hydrochloride?
The IUPAC name of 3,3-difluoropiperidin-4-one;hydrate;hydrochloride (CID 122197696) is 3,3-difluoropiperidin-4-one;hydrate;hydrochloride.
What is the SMILES notation for 3,3-difluoropiperidin-4-one;hydrate;hydrochloride?
The canonical SMILES for 3,3-difluoropiperidin-4-one;hydrate;hydrochloride is Cl.O.O=C1CCNCC1(F)F.
What is the InChIKey of 3,3-difluoropiperidin-4-one;hydrate;hydrochloride?
The InChIKey is JDXZKSGCCDJTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO.ClH.H2O/c6-5(7)3-8-2-1-4(5)9;;/h8H,1-3H2;1H;1H2.
What are the key properties of 3,3-difluoropiperidin-4-one;hydrate;hydrochloride?
3,3-difluoropiperidin-4-one;hydrate;hydrochloride has a molecular weight of 189.59 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoropiperidin-4-one;hydrate;hydrochloride is sourced from PubChem (CID 122197696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).