2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride

C7H13ClF3NO2 — CID 84819750

IUPAC2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride
SMILESCl.O.O=C(C1CCNCC1)C(F)(F)F
InChIInChI=1S/C7H10F3NO.ClH.H2O/c8-7(9,10)6(12)5-1-3-11-4-2-5;;/h5,11H,1-4H2;1H;1H2
InChIKeyWZHHCIUHLRMWDX-UHFFFAOYSA-N
MW235.63 g/mol
LogP0.71
Rot. Bonds1

About 2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride

2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride (PubChem CID 84819750) has the molecular formula C7H13ClF3NO2 and a molecular weight of 235.63 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride
PubChem CID84819750
Molecular FormulaC7H13ClF3NO2
Molecular Weight235.63 g/mol
Exact Mass235.06
IUPAC Name2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride
SMILESCl.O.O=C(C1CCNCC1)C(F)(F)F
InChIInChI=1S/C7H10F3NO.ClH.H2O/c8-7(9,10)6(12)5-1-3-11-4-2-5;;/h5,11H,1-4H2;1H;1H2
InChIKeyWZHHCIUHLRMWDX-UHFFFAOYSA-N
XLogP0.71
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.63
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride?
The IUPAC name of 2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride (CID 84819750) is 2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride?
The canonical SMILES for 2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride is Cl.O.O=C(C1CCNCC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride?
The InChIKey is WZHHCIUHLRMWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO.ClH.H2O/c8-7(9,10)6(12)5-1-3-11-4-2-5;;/h5,11H,1-4H2;1H;1H2.
What are the key properties of 2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride?
2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride has a molecular weight of 235.63 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-piperidin-4-ylethanone;hydrate;hydrochloride is sourced from PubChem (CID 84819750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).