2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride

C9H21ClF2NO4P — CID 86678306

IUPAC2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride
SMILESCCOP(=O)(OCC)C(F)(F)CCOCCN.Cl
InChIInChI=1S/C9H20F2NO4P.ClH/c1-3-15-17(13,16-4-2)9(10,11)5-7-14-8-6-12;/h3-8,12H2,1-2H3;1H
InChIKeyHTUYOQRVVPPSTC-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.63
Rot. Bonds10

About 2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride

2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride (PubChem CID 86678306) has the molecular formula C9H21ClF2NO4P and a molecular weight of 311.69 g/mol. Its IUPAC name is 2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride
PubChem CID86678306
Molecular FormulaC9H21ClF2NO4P
Molecular Weight311.69 g/mol
Exact Mass311.09
IUPAC Name2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride
SMILESCCOP(=O)(OCC)C(F)(F)CCOCCN.Cl
InChIInChI=1S/C9H20F2NO4P.ClH/c1-3-15-17(13,16-4-2)9(10,11)5-7-14-8-6-12;/h3-8,12H2,1-2H3;1H
InChIKeyHTUYOQRVVPPSTC-UHFFFAOYSA-N
XLogP2.63
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethoxy]ethanamine;hydrochloride
CID 86678263
4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride
CID 86678297
3-[2-(2-azidoethoxy)ethoxy]-1-diethoxyphosphoryl-1,1-difluoropropane
CID 86678262
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
1-diethoxyphosphoryl-1,1-difluorohexane
CID 10445215
(4-diethoxyphosphoryl-4,4-difluorobutyl)-ethoxy-dimethylsilane
CID 58807017
(4-diethoxyphosphoryl-4,4-difluorobutyl)-diethoxy-methylsilane
CID 87841751
4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride
CID 21088749
2-diethoxyphosphoryl-2-methylpropan-1-amine
CID 58928684
2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene
CID 14268059
(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene
CID 15305264
1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
CID 11130909

Frequently Asked Questions

What is the IUPAC name of 2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride?
The IUPAC name of 2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride (CID 86678306) is 2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride.
What is the SMILES notation for 2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride?
The canonical SMILES for 2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride is CCOP(=O)(OCC)C(F)(F)CCOCCN.Cl.
What is the InChIKey of 2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride?
The InChIKey is HTUYOQRVVPPSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20F2NO4P.ClH/c1-3-15-17(13,16-4-2)9(10,11)5-7-14-8-6-12;/h3-8,12H2,1-2H3;1H.
What are the key properties of 2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride?
2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride has a molecular weight of 311.69 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-diethoxyphosphoryl-3,3-difluoropropoxy)ethanamine;hydrochloride is sourced from PubChem (CID 86678306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).