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

C14H28F2N2O3 — CID 135172500

IUPAC2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol
SMILESCOCCN1CCN(CCCCOCC(F)(F)CO)CC1
InChIInChI=1S/C14H28F2N2O3/c1-20-11-9-18-7-5-17(6-8-18)4-2-3-10-21-13-14(15,16)12-19/h19H,2-13H2,1H3
InChIKeyZMWYYTSXDRWGDH-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.67
Rot. Bonds11

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

2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol (PubChem CID 135172500) has the molecular formula C14H28F2N2O3 and a molecular weight of 310.38 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol
PubChem CID135172500
Molecular FormulaC14H28F2N2O3
Molecular Weight310.38 g/mol
Exact Mass310.21
IUPAC Name2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol
SMILESCOCCN1CCN(CCCCOCC(F)(F)CO)CC1
InChIInChI=1S/C14H28F2N2O3/c1-20-11-9-18-7-5-17(6-8-18)4-2-3-10-21-13-14(15,16)12-19/h19H,2-13H2,1H3
InChIKeyZMWYYTSXDRWGDH-UHFFFAOYSA-N
XLogP0.67
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol (CID 135172500) is 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol is COCCN1CCN(CCCCOCC(F)(F)CO)CC1.
What is the InChIKey of 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol?
The InChIKey is ZMWYYTSXDRWGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F2N2O3/c1-20-11-9-18-7-5-17(6-8-18)4-2-3-10-21-13-14(15,16)12-19/h19H,2-13H2,1H3.
What are the key properties of 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol?
2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol has a molecular weight of 310.38 g/mol, XLogP of 0.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-ol is sourced from PubChem (CID 135172500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).