4,4-difluoro-1-methylpiperidin-1-ium formate

C7H13F2NO2 — CID 140644970

IUPAC4,4-difluoro-1-methylpiperidin-1-ium formate
SMILESC[NH+]1CCC(F)(F)CC1.O=C[O-]
InChIInChI=1S/C6H11F2N.CH2O2/c1-9-4-2-6(7,8)3-5-9;2-1-3/h2-5H2,1H3;1H,(H,2,3)
InChIKeyMPILFSSMAIJYJV-UHFFFAOYSA-N
MW181.18 g/mol
LogP-1.70
Rot. Bonds

About 4,4-difluoro-1-methylpiperidin-1-ium formate

4,4-difluoro-1-methylpiperidin-1-ium formate (PubChem CID 140644970) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidin-1-ium formate.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidin-1-ium formate
PubChem CID140644970
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Name4,4-difluoro-1-methylpiperidin-1-ium formate
SMILESC[NH+]1CCC(F)(F)CC1.O=C[O-]
InChIInChI=1S/C6H11F2N.CH2O2/c1-9-4-2-6(7,8)3-5-9;2-1-3/h2-5H2,1H3;1H,(H,2,3)
InChIKeyMPILFSSMAIJYJV-UHFFFAOYSA-N
XLogP-1.70
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methylpiperidin-1-ium formate?
The IUPAC name of 4,4-difluoro-1-methylpiperidin-1-ium formate (CID 140644970) is 4,4-difluoro-1-methylpiperidin-1-ium formate.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidin-1-ium formate?
The canonical SMILES for 4,4-difluoro-1-methylpiperidin-1-ium formate is C[NH+]1CCC(F)(F)CC1.O=C[O-].
What is the InChIKey of 4,4-difluoro-1-methylpiperidin-1-ium formate?
The InChIKey is MPILFSSMAIJYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2N.CH2O2/c1-9-4-2-6(7,8)3-5-9;2-1-3/h2-5H2,1H3;1H,(H,2,3).
What are the key properties of 4,4-difluoro-1-methylpiperidin-1-ium formate?
4,4-difluoro-1-methylpiperidin-1-ium formate has a molecular weight of 181.18 g/mol, XLogP of -1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpiperidin-1-ium formate is sourced from PubChem (CID 140644970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).