3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine

C24H50F3N3 — CID 170601409

IUPAC3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine
SMILESCC.CC.CC.CN1CC=CCC1.CN1CCC=C(F)C1.CN1CCCC(F)(F)C1
InChIInChI=1S/C6H11F2N.C6H10FN.C6H11N.3C2H6/c1-9-4-2-3-6(7,8)5-9;1-8-4-2-3-6(7)5-8;1-7-5-3-2-4-6-7;3*1-2/h2-5H2,1H3;3H,2,4-5H2,1H3;2-3H,4-6H2,1H3;3*1-2H3
InChIKeyBHCXASFVYCUEOP-UHFFFAOYSA-N
MW437.68 g/mol
LogP6.48
Rot. Bonds

About 3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine

3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine (PubChem CID 170601409) has the molecular formula C24H50F3N3 and a molecular weight of 437.68 g/mol. Its IUPAC name is 3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine
PubChem CID170601409
Molecular FormulaC24H50F3N3
Molecular Weight437.68 g/mol
Exact Mass437.40
IUPAC Name3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine
SMILESCC.CC.CC.CN1CC=CCC1.CN1CCC=C(F)C1.CN1CCCC(F)(F)C1
InChIInChI=1S/C6H11F2N.C6H10FN.C6H11N.3C2H6/c1-9-4-2-3-6(7,8)5-9;1-8-4-2-3-6(7)5-8;1-7-5-3-2-4-6-7;3*1-2/h2-5H2,1H3;3H,2,4-5H2,1H3;2-3H,4-6H2,1H3;3*1-2H3
InChIKeyBHCXASFVYCUEOP-UHFFFAOYSA-N
XLogP6.48
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.68
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine (CID 170601409) is 3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine is CC.CC.CC.CN1CC=CCC1.CN1CCC=C(F)C1.CN1CCCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is BHCXASFVYCUEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2N.C6H10FN.C6H11N.3C2H6/c1-9-4-2-3-6(7,8)5-9;1-8-4-2-3-6(7)5-8;1-7-5-3-2-4-6-7;3*1-2/h2-5H2,1H3;3H,2,4-5H2,1H3;2-3H,4-6H2,1H3;3*1-2H3.
What are the key properties of 3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine?
3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 437.68 g/mol, XLogP of 6.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methylpiperidine;ethane;5-fluoro-1-methyl-3,6-dihydro-2H-pyridine;1-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 170601409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).