6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid

C12H21F2NO4 — CID 91540449

IUPAC6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
SMILESCCN(CC)CC1OC(F)(C(=O)O)C(F)C(O)C1C
InChIInChI=1S/C12H21F2NO4/c1-4-15(5-2)6-8-7(3)9(16)10(13)12(14,19-8)11(17)18/h7-10,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyJZYSRVUXFMMZRW-UHFFFAOYSA-N
MW281.30 g/mol
LogP0.81
Rot. Bonds5

About 6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid

6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid (PubChem CID 91540449) has the molecular formula C12H21F2NO4 and a molecular weight of 281.30 g/mol. Its IUPAC name is 6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
PubChem CID91540449
Molecular FormulaC12H21F2NO4
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Name6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
SMILESCCN(CC)CC1OC(F)(C(=O)O)C(F)C(O)C1C
InChIInChI=1S/C12H21F2NO4/c1-4-15(5-2)6-8-7(3)9(16)10(13)12(14,19-8)11(17)18/h7-10,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyJZYSRVUXFMMZRW-UHFFFAOYSA-N
XLogP0.81
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The IUPAC name of 6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid (CID 91540449) is 6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for 6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The canonical SMILES for 6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid is CCN(CC)CC1OC(F)(C(=O)O)C(F)C(O)C1C.
What is the InChIKey of 6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The InChIKey is JZYSRVUXFMMZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO4/c1-4-15(5-2)6-8-7(3)9(16)10(13)12(14,19-8)11(17)18/h7-10,16H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid has a molecular weight of 281.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 91540449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).