2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane

C16H35F2N3O2 — CID 142386100

IUPAC2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane
SMILESCC.CNCC(F)(F)COCCCCN1CCN(CCO)CC1
InChIInChI=1S/C14H29F2N3O2.C2H6/c1-17-12-14(15,16)13-21-11-3-2-4-18-5-7-19(8-6-18)9-10-20;1-2/h17,20H,2-13H2,1H3;1-2H3
InChIKeyUPCCTBUBSOQZCF-UHFFFAOYSA-N
MW339.47 g/mol
LogP1.27
Rot. Bonds11

About 2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane

2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane (PubChem CID 142386100) has the molecular formula C16H35F2N3O2 and a molecular weight of 339.47 g/mol. Its IUPAC name is 2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane.

Molecular Properties

Compound Name2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane
PubChem CID142386100
Molecular FormulaC16H35F2N3O2
Molecular Weight339.47 g/mol
Exact Mass339.27
IUPAC Name2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane
SMILESCC.CNCC(F)(F)COCCCCN1CCN(CCO)CC1
InChIInChI=1S/C14H29F2N3O2.C2H6/c1-17-12-14(15,16)13-21-11-3-2-4-18-5-7-19(8-6-18)9-10-20;1-2/h17,20H,2-13H2,1H3;1-2H3
InChIKeyUPCCTBUBSOQZCF-UHFFFAOYSA-N
XLogP1.27
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol
CID 142386101
2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol
CID 142385812
2-[4-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazin-1-yl]ethanol
CID 142367353
1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane
CID 142364811
N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine
CID 155215147
2-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethanol
CID 142367989
2-[4-[2-(6-methylheptoxy)ethyl]piperazin-1-yl]ethanol
CID 138647980
2-[4-[2-[2-(4-ethylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethanol
CID 100986630
1-[4-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]butyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[4-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxy]propoxy]butyl]-4-propan-2-ylpiperazine;N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine;methane
CID 161041483
2-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]ethanol
CID 138648065
tert-butyl 4-[2-(4-hydroxybutoxy)ethyl]piperazine-1-carboxylate
CID 139791303
2,2-difluoro-N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 165464315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane?
The IUPAC name of 2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane (CID 142386100) is 2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane.
What is the SMILES notation for 2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane?
The canonical SMILES for 2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane is CC.CNCC(F)(F)COCCCCN1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane?
The InChIKey is UPCCTBUBSOQZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F2N3O2.C2H6/c1-17-12-14(15,16)13-21-11-3-2-4-18-5-7-19(8-6-18)9-10-20;1-2/h17,20H,2-13H2,1H3;1-2H3.
What are the key properties of 2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane?
2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane has a molecular weight of 339.47 g/mol, XLogP of 1.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane is sourced from PubChem (CID 142386100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).