4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane

C22H44F4N2O — CID 145332669

IUPAC4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane
SMILESCC.CC.CC(C)N1CCC(F)(F)C(C)C1.CC1CN(C2COC2)CCC1(F)F
InChIInChI=1S/C9H15F2NO.C9H17F2N.2C2H6/c1-7-4-12(8-5-13-6-8)3-2-9(7,10)11;1-7(2)12-5-4-9(10,11)8(3)6-12;2*1-2/h7-8H,2-6H2,1H3;7-8H,4-6H2,1-3H3;2*1-2H3
InChIKeyYHQJHIIVIYJLPP-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.79
Rot. Bonds2

About 4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane

4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane (PubChem CID 145332669) has the molecular formula C22H44F4N2O and a molecular weight of 428.60 g/mol. Its IUPAC name is 4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane.

Molecular Properties

Compound Name4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane
PubChem CID145332669
Molecular FormulaC22H44F4N2O
Molecular Weight428.60 g/mol
Exact Mass428.34
IUPAC Name4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane
SMILESCC.CC.CC(C)N1CCC(F)(F)C(C)C1.CC1CN(C2COC2)CCC1(F)F
InChIInChI=1S/C9H15F2NO.C9H17F2N.2C2H6/c1-7-4-12(8-5-13-6-8)3-2-9(7,10)11;1-7(2)12-5-4-9(10,11)8(3)6-12;2*1-2/h7-8H,2-6H2,1H3;7-8H,4-6H2,1-3H3;2*1-2H3
InChIKeyYHQJHIIVIYJLPP-UHFFFAOYSA-N
XLogP5.79
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-Difluoro-3-methyl-1-(oxetan-3-yl)piperidine
CID 129270060
1-(Oxetan-3-yl)-4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidine
CID 130440259
3-Ethyl-1-[2-[3-(3-ethylpiperidin-1-yl)-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]piperidine
CID 142768093
4-[1-[5-(4,4-Difluoropiperidin-1-yl)-2,5-dimethylhexan-2-yl]azetidin-3-yl]morpholine
CID 146528974
2,2-difluoropropane;(2S)-1,2-dimethylpyrrolidine;methoxymethane;methylcyclobutane;4-methylmorpholine;1-methylpiperidine
CID 158371122
1-[5-[4-(3-fluoroazetidin-1-yl)piperidin-1-yl]-2,5-dimethylhexan-2-yl]-N-(2-methoxyethyl)-N-methylpiperidin-4-amine
CID 167291935
3-Fluoro-1-[2-methyl-2-[1-(oxetan-3-yl)piperidin-4-yl]propyl]-4-propan-2-ylpiperidine
CID 169564687
4,4-Difluoro-1-propan-2-ylpiperidine;ethane;4-(2-methylpropyl)morpholine
CID 177030560
Ethane;4-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]piperidine
CID 145006332
4-Fluoro-4-methyl-1-(oxetan-3-yl)piperidine;4-methyl-1-(oxetan-3-yl)piperidine
CID 159458731
Ethane;3-fluoro-1-propan-2-ylazetidine;4-fluoro-1-propan-2-ylpiperidine;4-propan-2-ylmorpholine
CID 169163787

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane?
The IUPAC name of 4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane (CID 145332669) is 4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane.
What is the SMILES notation for 4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane?
The canonical SMILES for 4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane is CC.CC.CC(C)N1CCC(F)(F)C(C)C1.CC1CN(C2COC2)CCC1(F)F.
What is the InChIKey of 4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane?
The InChIKey is YHQJHIIVIYJLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO.C9H17F2N.2C2H6/c1-7-4-12(8-5-13-6-8)3-2-9(7,10)11;1-7(2)12-5-4-9(10,11)8(3)6-12;2*1-2/h7-8H,2-6H2,1H3;7-8H,4-6H2,1-3H3;2*1-2H3.
What are the key properties of 4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane?
4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane has a molecular weight of 428.60 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methyl-1-(oxetan-3-yl)piperidine;4,4-difluoro-3-methyl-1-propan-2-ylpiperidine;ethane is sourced from PubChem (CID 145332669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).