3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine

C28H58F4N4 — CID 176562899

IUPAC3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine
SMILESCC.CC.CN1CCC(CN2CCCCC2)C(F)(F)C1.CN1CCCC(F)(F)C1.CN1CCCCC1
InChIInChI=1S/C12H22F2N2.C6H11F2N.C6H13N.2C2H6/c1-15-8-5-11(12(13,14)10-15)9-16-6-3-2-4-7-16;1-9-4-2-3-6(7,8)5-9;1-7-5-3-2-4-6-7;2*1-2/h11H,2-10H2,1H3;2-5H2,1H3;2-6H2,1H3;2*1-2H3
InChIKeyPJPIGIHPORDFOG-UHFFFAOYSA-N
MW526.79 g/mol
LogP6.56
Rot. Bonds2

About 3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine

3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine (PubChem CID 176562899) has the molecular formula C28H58F4N4 and a molecular weight of 526.79 g/mol. Its IUPAC name is 3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine.

Molecular Properties

Compound Name3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine
PubChem CID176562899
Molecular FormulaC28H58F4N4
Molecular Weight526.79 g/mol
Exact Mass526.46
IUPAC Name3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine
SMILESCC.CC.CN1CCC(CN2CCCCC2)C(F)(F)C1.CN1CCCC(F)(F)C1.CN1CCCCC1
InChIInChI=1S/C12H22F2N2.C6H11F2N.C6H13N.2C2H6/c1-15-8-5-11(12(13,14)10-15)9-16-6-3-2-4-7-16;1-9-4-2-3-6(7,8)5-9;1-7-5-3-2-4-6-7;2*1-2/h11H,2-10H2,1H3;2-5H2,1H3;2-6H2,1H3;2*1-2H3
InChIKeyPJPIGIHPORDFOG-UHFFFAOYSA-N
XLogP6.56
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine?
The IUPAC name of 3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine (CID 176562899) is 3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine.
What is the SMILES notation for 3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine?
The canonical SMILES for 3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine is CC.CC.CN1CCC(CN2CCCCC2)C(F)(F)C1.CN1CCCC(F)(F)C1.CN1CCCCC1.
What is the InChIKey of 3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine?
The InChIKey is PJPIGIHPORDFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2.C6H11F2N.C6H13N.2C2H6/c1-15-8-5-11(12(13,14)10-15)9-16-6-3-2-4-7-16;1-9-4-2-3-6(7,8)5-9;1-7-5-3-2-4-6-7;2*1-2/h11H,2-10H2,1H3;2-5H2,1H3;2-6H2,1H3;2*1-2H3.
What are the key properties of 3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine?
3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine has a molecular weight of 526.79 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methylpiperidine;3,3-difluoro-1-methyl-4-(piperidin-1-ylmethyl)piperidine;ethane;1-methylpiperidine is sourced from PubChem (CID 176562899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).