2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one

C10H13F2NO4 — CID 107485714

IUPAC2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CN(CCO)CC(F)F)occ1O
InChIInChI=1S/C10H13F2NO4/c11-10(12)5-13(1-2-14)4-7-3-8(15)9(16)6-17-7/h3,6,10,14,16H,1-2,4-5H2
InChIKeyOWYBWKRZUDGPNX-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.40
Rot. Bonds6

About 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one

2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one (PubChem CID 107485714) has the molecular formula C10H13F2NO4 and a molecular weight of 249.21 g/mol. Its IUPAC name is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
PubChem CID107485714
Molecular FormulaC10H13F2NO4
Molecular Weight249.21 g/mol
Exact Mass249.08
IUPAC Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CN(CCO)CC(F)F)occ1O
InChIInChI=1S/C10H13F2NO4/c11-10(12)5-13(1-2-14)4-7-3-8(15)9(16)6-17-7/h3,6,10,14,16H,1-2,4-5H2
InChIKeyOWYBWKRZUDGPNX-UHFFFAOYSA-N
XLogP0.40
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(Dimethylamino)methyl]-5-hydroxypyran-4-one
CID 90672509
5-Hydroxy-2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]pyran-4-one
CID 60331913
2-[[Cyclopropyl(2,2-difluoroethyl)amino]methyl]-5-hydroxypyran-4-one
CID 60332152
2-[[Cyclobutyl(3,3,3-trifluoropropyl)amino]methyl]-5-hydroxypyran-4-one
CID 71973877
5-Hydroxy-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]pyran-4-one
CID 103864923
5-Hydroxy-2-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]pyran-4-one
CID 109968022
5-Hydroxy-2-(morpholinomethyl)-4H-pyran-4-one
CID 3318252
2-[[2,2-Dimethylpropyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
CID 60332189
2-[[2,2-Dimethylpropyl(3-hydroxypropyl)amino]methyl]-5-hydroxypyran-4-one
CID 60332191
5-Hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]pyran-4-one
CID 60683914
2-[[Ethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
CID 60685805
2-[[Bis(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
CID 60686429

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one (CID 107485714) is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one is O=c1cc(CN(CCO)CC(F)F)occ1O.
What is the InChIKey of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
The InChIKey is OWYBWKRZUDGPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO4/c11-10(12)5-13(1-2-14)4-7-3-8(15)9(16)6-17-7/h3,6,10,14,16H,1-2,4-5H2.
What are the key properties of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one has a molecular weight of 249.21 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 107485714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).