5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine

C16H31F2N2+ — CID 112541362

IUPAC5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine
SMILESCCCCC1CC(N)C[N+](CC(F)F)(C2CC(C)C2)C1
InChIInChI=1S/C16H31F2N2/c1-3-4-5-13-8-14(19)10-20(9-13,11-16(17)18)15-6-12(2)7-15/h12-16H,3-11,19H2,1-2H3/q+1
InChIKeyTWAHVPAPVLPIDE-UHFFFAOYSA-N
MW289.43 g/mol
LogP3.40
Rot. Bonds6

About 5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine

5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine (PubChem CID 112541362) has the molecular formula C16H31F2N2+ and a molecular weight of 289.43 g/mol. Its IUPAC name is 5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine.

Molecular Properties

Compound Name5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine
PubChem CID112541362
Molecular FormulaC16H31F2N2+
Molecular Weight289.43 g/mol
Exact Mass289.24
IUPAC Name5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine
SMILESCCCCC1CC(N)C[N+](CC(F)F)(C2CC(C)C2)C1
InChIInChI=1S/C16H31F2N2/c1-3-4-5-13-8-14(19)10-20(9-13,11-16(17)18)15-6-12(2)7-15/h12-16H,3-11,19H2,1-2H3/q+1
InChIKeyTWAHVPAPVLPIDE-UHFFFAOYSA-N
XLogP3.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-one
CID 112542399
tert-butyl 3-amino-5-butyl-1-(3-methylcyclobutyl)piperidin-1-ium-1-carboxylate
CID 112544663
bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen
CID 162291170
bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)
CID 23232814
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
1-butan-2-yl-5-butylpiperidin-3-amine
CID 83989232
1-butyl-3,5-dipropylcyclohexane
CID 145132341
5-butyl-1,2,3-trimethylcyclohexane
CID 91035844
(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54101502
1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane
CID 123766099
5-butyl-1-cyclopropylpiperidin-3-amine
CID 83989261
3-butyl-6-methylbicyclo[3.1.1]heptane
CID 147909490

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine?
The IUPAC name of 5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine (CID 112541362) is 5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine.
What is the SMILES notation for 5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine?
The canonical SMILES for 5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine is CCCCC1CC(N)C[N+](CC(F)F)(C2CC(C)C2)C1.
What is the InChIKey of 5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine?
The InChIKey is TWAHVPAPVLPIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F2N2/c1-3-4-5-13-8-14(19)10-20(9-13,11-16(17)18)15-6-12(2)7-15/h12-16H,3-11,19H2,1-2H3/q+1.
What are the key properties of 5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine?
5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine has a molecular weight of 289.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(2,2-difluoroethyl)-1-(3-methylcyclobutyl)piperidin-1-ium-3-amine is sourced from PubChem (CID 112541362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).