1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium

C9H16F2N+ — CID 162399995

IUPAC1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium
SMILESC[N+]1(CC=C(F)F)CCCCC1
InChIInChI=1S/C9H16F2N/c1-12(8-5-9(10)11)6-3-2-4-7-12/h5H,2-4,6-8H2,1H3/q+1
InChIKeyUQUUXGOIVNUGLX-UHFFFAOYSA-N
MW176.23 g/mol
LogP2.40
Rot. Bonds2

About 1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium

1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium (PubChem CID 162399995) has the molecular formula C9H16F2N+ and a molecular weight of 176.23 g/mol. Its IUPAC name is 1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium
PubChem CID162399995
Molecular FormulaC9H16F2N+
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Name1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium
SMILESC[N+]1(CC=C(F)F)CCCCC1
InChIInChI=1S/C9H16F2N/c1-12(8-5-9(10)11)6-3-2-4-7-12/h5H,2-4,6-8H2,1H3/q+1
InChIKeyUQUUXGOIVNUGLX-UHFFFAOYSA-N
XLogP2.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 52.40
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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Related Compounds

1-(3,3-Difluoroprop-2-enyl)piperidine
CID 177852845
1-Butyl-3,3-difluoropiperidine
CID 58664930
1-(1,1,2,3,3-Pentafluoroprop-2-enyl)piperidine
CID 67894316
1-Butyl-4,4-difluoropiperidine
CID 91131040
3,3-Difluoro-1-pentylpiperidine
CID 117007675
4,4-Difluoro-1-prop-2-enylpiperidine
CID 117007738
4,4-Difluoro-1-pentylpiperidine
CID 117007754
1-(1,1,2-Trifluoroprop-2-enyl)piperidine
CID 129207504
1-(1,2-Difluoroprop-2-enyl)piperidine
CID 129207803
1-(1,2-Difluoro-2-methylbut-3-enyl)piperidine
CID 134531048
1-Methyl-1-(3,3,3-trifluoropropyl)piperidin-1-ium
CID 135210763
1-(3,3-Difluorobutyl)-1-methylpiperidin-1-ium
CID 140088283

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium?
The IUPAC name of 1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium (CID 162399995) is 1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium.
What is the SMILES notation for 1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium?
The canonical SMILES for 1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium is C[N+]1(CC=C(F)F)CCCCC1.
What is the InChIKey of 1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium?
The InChIKey is UQUUXGOIVNUGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N/c1-12(8-5-9(10)11)6-3-2-4-7-12/h5H,2-4,6-8H2,1H3/q+1.
What are the key properties of 1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium?
1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium has a molecular weight of 176.23 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroprop-2-enyl)-1-methylpiperidin-1-ium is sourced from PubChem (CID 162399995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).