4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride

C11H24Cl2F2N2 — CID 67310805

IUPAC4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride
SMILESCC(C)(N)CC[N+]1(C)CCC(F)(F)CC1.Cl.[Cl-]
InChIInChI=1S/C11H23F2N2.2ClH/c1-10(2,14)4-7-15(3)8-5-11(12,13)6-9-15;;/h4-9,14H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyQGSNPUZSBSSGQJ-UHFFFAOYSA-M
MW293.23 g/mol
LogP-0.58
Rot. Bonds3

About 4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride

4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride (PubChem CID 67310805) has the molecular formula C11H24Cl2F2N2 and a molecular weight of 293.23 g/mol. Its IUPAC name is 4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride.

Molecular Properties

Compound Name4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride
PubChem CID67310805
Molecular FormulaC11H24Cl2F2N2
Molecular Weight293.23 g/mol
Exact Mass292.13
IUPAC Name4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride
SMILESCC(C)(N)CC[N+]1(C)CCC(F)(F)CC1.Cl.[Cl-]
InChIInChI=1S/C11H23F2N2.2ClH/c1-10(2,14)4-7-15(3)8-5-11(12,13)6-9-15;;/h4-9,14H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyQGSNPUZSBSSGQJ-UHFFFAOYSA-M
XLogP-0.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride?
The IUPAC name of 4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride (CID 67310805) is 4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride.
What is the SMILES notation for 4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride?
The canonical SMILES for 4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride is CC(C)(N)CC[N+]1(C)CCC(F)(F)CC1.Cl.[Cl-].
What is the InChIKey of 4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride?
The InChIKey is QGSNPUZSBSSGQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23F2N2.2ClH/c1-10(2,14)4-7-15(3)8-5-11(12,13)6-9-15;;/h4-9,14H2,1-3H3;2*1H/q+1;;/p-1.
What are the key properties of 4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride?
4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride has a molecular weight of 293.23 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine;chloride;hydrochloride is sourced from PubChem (CID 67310805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).