4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride

C8H19ClF2NO3P — CID 86678297

IUPAC4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride
SMILESCCOP(=O)(OCC)C(F)(F)CCCN.Cl
InChIInChI=1S/C8H18F2NO3P.ClH/c1-3-13-15(12,14-4-2)8(9,10)6-5-7-11;/h3-7,11H2,1-2H3;1H
InChIKeyVYSHEGSBUPFOQD-UHFFFAOYSA-N
MW281.67 g/mol
LogP3.01
Rot. Bonds8

About 4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride

4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride (PubChem CID 86678297) has the molecular formula C8H19ClF2NO3P and a molecular weight of 281.67 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride
PubChem CID86678297
Molecular FormulaC8H19ClF2NO3P
Molecular Weight281.67 g/mol
Exact Mass281.08
IUPAC Name4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride
SMILESCCOP(=O)(OCC)C(F)(F)CCCN.Cl
InChIInChI=1S/C8H18F2NO3P.ClH/c1-3-13-15(12,14-4-2)8(9,10)6-5-7-11;/h3-7,11H2,1-2H3;1H
InChIKeyVYSHEGSBUPFOQD-UHFFFAOYSA-N
XLogP3.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride?
The IUPAC name of 4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride (CID 86678297) is 4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride.
What is the SMILES notation for 4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride?
The canonical SMILES for 4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride is CCOP(=O)(OCC)C(F)(F)CCCN.Cl.
What is the InChIKey of 4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride?
The InChIKey is VYSHEGSBUPFOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18F2NO3P.ClH/c1-3-13-15(12,14-4-2)8(9,10)6-5-7-11;/h3-7,11H2,1-2H3;1H.
What are the key properties of 4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride?
4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride has a molecular weight of 281.67 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride is sourced from PubChem (CID 86678297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).