3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine

C9H18FN2+ — CID 176920824

IUPAC3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine
SMILESCC(C)[N+]1=CCC(N)C(C)(F)C1
InChIInChI=1S/C9H18FN2/c1-7(2)12-5-4-8(11)9(3,10)6-12/h5,7-8H,4,6,11H2,1-3H3/q+1
InChIKeyNAJLDVDCVSKAPW-UHFFFAOYSA-N
MW173.25 g/mol
LogP0.94
Rot. Bonds1

About 3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine

3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine (PubChem CID 176920824) has the molecular formula C9H18FN2+ and a molecular weight of 173.25 g/mol. Its IUPAC name is 3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine.

Molecular Properties

Compound Name3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine
PubChem CID176920824
Molecular FormulaC9H18FN2+
Molecular Weight173.25 g/mol
Exact Mass173.14
IUPAC Name3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine
SMILESCC(C)[N+]1=CCC(N)C(C)(F)C1
InChIInChI=1S/C9H18FN2/c1-7(2)12-5-4-8(11)9(3,10)6-12/h5,7-8H,4,6,11H2,1-3H3/q+1
InChIKeyNAJLDVDCVSKAPW-UHFFFAOYSA-N
XLogP0.94
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine?
The IUPAC name of 3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine (CID 176920824) is 3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine.
What is the SMILES notation for 3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine?
The canonical SMILES for 3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine is CC(C)[N+]1=CCC(N)C(C)(F)C1.
What is the InChIKey of 3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine?
The InChIKey is NAJLDVDCVSKAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FN2/c1-7(2)12-5-4-8(11)9(3,10)6-12/h5,7-8H,4,6,11H2,1-3H3/q+1.
What are the key properties of 3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine?
3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine has a molecular weight of 173.25 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine is sourced from PubChem (CID 176920824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).