4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine

C12H26FN2+ — CID 118328090

IUPAC4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine
SMILESCC(C)(N)CC[N+]1(C)CCC(C)(F)CC1
InChIInChI=1S/C12H26FN2/c1-11(2,14)5-8-15(4)9-6-12(3,13)7-10-15/h5-10,14H2,1-4H3/q+1
InChIKeyMWKRXZZLAHORLC-UHFFFAOYSA-N
MW217.35 g/mol
LogP2.08
Rot. Bonds3

About 4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine

4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine (PubChem CID 118328090) has the molecular formula C12H26FN2+ and a molecular weight of 217.35 g/mol. Its IUPAC name is 4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine.

Molecular Properties

Compound Name4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine
PubChem CID118328090
Molecular FormulaC12H26FN2+
Molecular Weight217.35 g/mol
Exact Mass217.21
IUPAC Name4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine
SMILESCC(C)(N)CC[N+]1(C)CCC(C)(F)CC1
InChIInChI=1S/C12H26FN2/c1-11(2,14)5-8-15(4)9-6-12(3,13)7-10-15/h5-10,14H2,1-4H3/q+1
InChIKeyMWKRXZZLAHORLC-UHFFFAOYSA-N
XLogP2.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 52.08
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-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine?
The IUPAC name of 4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine (CID 118328090) is 4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine.
What is the SMILES notation for 4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine?
The canonical SMILES for 4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine is CC(C)(N)CC[N+]1(C)CCC(C)(F)CC1.
What is the InChIKey of 4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine?
The InChIKey is MWKRXZZLAHORLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26FN2/c1-11(2,14)5-8-15(4)9-6-12(3,13)7-10-15/h5-10,14H2,1-4H3/q+1.
What are the key properties of 4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine?
4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine has a molecular weight of 217.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-1,4-dimethylpiperidin-1-ium-1-yl)-2-methylbutan-2-amine is sourced from PubChem (CID 118328090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).