3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine

C21H45F3N2 — CID 145329427

IUPAC3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine
SMILESCC.CC.CCCN1CCCC(C)(F)C1.CCCN1CCCC(F)(F)C1
InChIInChI=1S/C9H18FN.C8H15F2N.2C2H6/c1-3-6-11-7-4-5-9(2,10)8-11;1-2-5-11-6-3-4-8(9,10)7-11;2*1-2/h3-8H2,1-2H3;2-7H2,1H3;2*1-2H3
InChIKeyPADUQMIVFWGNAY-UHFFFAOYSA-N
MW382.60 g/mol
LogP6.40
Rot. Bonds4

About 3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine

3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine (PubChem CID 145329427) has the molecular formula C21H45F3N2 and a molecular weight of 382.60 g/mol. Its IUPAC name is 3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine.

Molecular Properties

Compound Name3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine
PubChem CID145329427
Molecular FormulaC21H45F3N2
Molecular Weight382.60 g/mol
Exact Mass382.35
IUPAC Name3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine
SMILESCC.CC.CCCN1CCCC(C)(F)C1.CCCN1CCCC(F)(F)C1
InChIInChI=1S/C9H18FN.C8H15F2N.2C2H6/c1-3-6-11-7-4-5-9(2,10)8-11;1-2-5-11-6-3-4-8(9,10)7-11;2*1-2/h3-8H2,1-2H3;2-7H2,1H3;2*1-2H3
InChIKeyPADUQMIVFWGNAY-UHFFFAOYSA-N
XLogP6.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.60
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine?
The IUPAC name of 3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine (CID 145329427) is 3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine.
What is the SMILES notation for 3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine?
The canonical SMILES for 3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine is CC.CC.CCCN1CCCC(C)(F)C1.CCCN1CCCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine?
The InChIKey is PADUQMIVFWGNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FN.C8H15F2N.2C2H6/c1-3-6-11-7-4-5-9(2,10)8-11;1-2-5-11-6-3-4-8(9,10)7-11;2*1-2/h3-8H2,1-2H3;2-7H2,1H3;2*1-2H3.
What are the key properties of 3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine?
3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine has a molecular weight of 382.60 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-propylpiperidine;ethane;3-fluoro-3-methyl-1-propylpiperidine is sourced from PubChem (CID 145329427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).