2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol

C13H26F2N2O3 — CID 142385812

IUPAC2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol
SMILESOCCN1CCN(CCCCOCC(F)(F)CO)CC1
InChIInChI=1S/C13H26F2N2O3/c14-13(15,11-19)12-20-10-2-1-3-16-4-6-17(7-5-16)8-9-18/h18-19H,1-12H2
InChIKeyMBEWNCJMKBFUGH-UHFFFAOYSA-N
MW296.36 g/mol
LogP0.02
Rot. Bonds10

About 2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol

2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol (PubChem CID 142385812) has the molecular formula C13H26F2N2O3 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol
PubChem CID142385812
Molecular FormulaC13H26F2N2O3
Molecular Weight296.36 g/mol
Exact Mass296.19
IUPAC Name2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol
SMILESOCCN1CCN(CCCCOCC(F)(F)CO)CC1
InChIInChI=1S/C13H26F2N2O3/c14-13(15,11-19)12-20-10-2-1-3-16-4-6-17(7-5-16)8-9-18/h18-19H,1-12H2
InChIKeyMBEWNCJMKBFUGH-UHFFFAOYSA-N
XLogP0.02
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 50.02
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-methoxypropoxy)butyl]piperazin-1-yl]ethanol
CID 142367353
2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol
CID 142386101
2-[4-[4-[2,2-difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane
CID 142386100
1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane
CID 142364811
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
2-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]ethanol
CID 138648065
7-(4-pyrrolidin-1-ylbutoxymethoxy)heptan-1-ol
CID 144641470
fluoro hypofluorite;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol
CID 70545422
N-ethyl-2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propan-1-amine
CID 155215147
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
CID 177180290
3-[3-(2,2-difluoro-3-hydroxypropoxy)-2,2-difluoropropoxy]-2,2-difluoropropan-1-ol
CID 159983184

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol (CID 142385812) is 2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol is OCCN1CCN(CCCCOCC(F)(F)CO)CC1.
What is the InChIKey of 2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol?
The InChIKey is MBEWNCJMKBFUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F2N2O3/c14-13(15,11-19)12-20-10-2-1-3-16-4-6-17(7-5-16)8-9-18/h18-19H,1-12H2.
What are the key properties of 2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol?
2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol has a molecular weight of 296.36 g/mol, XLogP of 0.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propan-1-ol is sourced from PubChem (CID 142385812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).