[2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium

C7H15F2N2O3+ — CID 7019452

IUPAC[2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium
SMILESO=C(NCCO)C(F)(F)C[NH2+]CCO
InChIInChI=1S/C7H14F2N2O3/c8-7(9,5-10-1-3-12)6(14)11-2-4-13/h10,12-13H,1-5H2,(H,11,14)/p+1
InChIKeyJMVFHRLIJGUDEU-UHFFFAOYSA-O
MW213.20 g/mol
LogP-2.71
Rot. Bonds7

About [2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium

[2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium (PubChem CID 7019452) has the molecular formula C7H15F2N2O3+ and a molecular weight of 213.20 g/mol. Its IUPAC name is [2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium
PubChem CID7019452
Molecular FormulaC7H15F2N2O3+
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Name[2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium
SMILESO=C(NCCO)C(F)(F)C[NH2+]CCO
InChIInChI=1S/C7H14F2N2O3/c8-7(9,5-10-1-3-12)6(14)11-2-4-13/h10,12-13H,1-5H2,(H,11,14)/p+1
InChIKeyJMVFHRLIJGUDEU-UHFFFAOYSA-O
XLogP-2.71
TPSA86.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 5-2.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium?
The IUPAC name of [2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium (CID 7019452) is [2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium.
What is the SMILES notation for [2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium?
The canonical SMILES for [2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium is O=C(NCCO)C(F)(F)C[NH2+]CCO.
What is the InChIKey of [2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium?
The InChIKey is JMVFHRLIJGUDEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14F2N2O3/c8-7(9,5-10-1-3-12)6(14)11-2-4-13/h10,12-13H,1-5H2,(H,11,14)/p+1.
What are the key properties of [2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium?
[2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium has a molecular weight of 213.20 g/mol, XLogP of -2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-3-(2-hydroxyethylamino)-3-oxopropyl]-(2-hydroxyethyl)azanium is sourced from PubChem (CID 7019452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).