4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid

C11H15F2NO4 — CID 107480838

IUPAC4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(CCO)CC(F)F
InChIInChI=1S/C11H15F2NO4/c1-7-8(4-9(18-7)11(16)17)5-14(2-3-15)6-10(12)13/h4,10,15H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyPJSOBFAOIYRLQS-UHFFFAOYSA-N
MW263.24 g/mol
LogP1.35
Rot. Bonds7

About 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid

4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 107480838) has the molecular formula C11H15F2NO4 and a molecular weight of 263.24 g/mol. Its IUPAC name is 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID107480838
Molecular FormulaC11H15F2NO4
Molecular Weight263.24 g/mol
Exact Mass263.10
IUPAC Name4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(CCO)CC(F)F
InChIInChI=1S/C11H15F2NO4/c1-7-8(4-9(18-7)11(16)17)5-14(2-3-15)6-10(12)13/h4,10,15H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyPJSOBFAOIYRLQS-UHFFFAOYSA-N
XLogP1.35
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274854
4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274684
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid
CID 107480825
4-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274669
4-[[2-cyanopropyl(ethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274674
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 78987355
2-[(2-chloro-4-methylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107485069
methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate
CID 107485669
5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carbohydrazide
CID 107493123
4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 55054343
4-[[ethyl(3-hydroxypropyl)amino]methyl]-5-methylfuran-2-carbohydrazide
CID 113469239
1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 107481196

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid (CID 107480838) is 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN(CCO)CC(F)F.
What is the InChIKey of 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is PJSOBFAOIYRLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO4/c1-7-8(4-9(18-7)11(16)17)5-14(2-3-15)6-10(12)13/h4,10,15H,2-3,5-6H2,1H3,(H,16,17).
What are the key properties of 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 263.24 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 107480838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).