1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium

C9H17F3N+ — CID 135210763

IUPAC1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium
SMILESC[N+]1(CCC(F)(F)F)CCCCC1
InChIInChI=1S/C9H17F3N/c1-13(6-3-2-4-7-13)8-5-9(10,11)12/h2-8H2,1H3/q+1
InChIKeyHALHLPGJWIHAMS-UHFFFAOYSA-N
MW196.24 g/mol
LogP2.57
Rot. Bonds2

About 1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium

1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium (PubChem CID 135210763) has the molecular formula C9H17F3N+ and a molecular weight of 196.24 g/mol. Its IUPAC name is 1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium
PubChem CID135210763
Molecular FormulaC9H17F3N+
Molecular Weight196.24 g/mol
Exact Mass196.13
IUPAC Name1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium
SMILESC[N+]1(CCC(F)(F)F)CCCCC1
InChIInChI=1S/C9H17F3N/c1-13(6-3-2-4-7-13)8-5-9(10,11)12/h2-8H2,1H3/q+1
InChIKeyHALHLPGJWIHAMS-UHFFFAOYSA-N
XLogP2.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium?
The IUPAC name of 1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium (CID 135210763) is 1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium.
What is the SMILES notation for 1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium?
The canonical SMILES for 1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium is C[N+]1(CCC(F)(F)F)CCCCC1.
What is the InChIKey of 1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium?
The InChIKey is HALHLPGJWIHAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N/c1-13(6-3-2-4-7-13)8-5-9(10,11)12/h2-8H2,1H3/q+1.
What are the key properties of 1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium?
1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium has a molecular weight of 196.24 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium is sourced from PubChem (CID 135210763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).