methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate

C12H17F2NO4 — CID 107485669

IUPACmethyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CN(CCO)CC(F)F)cc1C
InChIInChI=1S/C12H17F2NO4/c1-8-5-9(19-11(8)12(17)18-2)6-15(3-4-16)7-10(13)14/h5,10,16H,3-4,6-7H2,1-2H3
InChIKeyVNFIEJKMJSSJSM-UHFFFAOYSA-N
MW277.27 g/mol
LogP1.43
Rot. Bonds7

About methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate

methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate (PubChem CID 107485669) has the molecular formula C12H17F2NO4 and a molecular weight of 277.27 g/mol. Its IUPAC name is methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate
PubChem CID107485669
Molecular FormulaC12H17F2NO4
Molecular Weight277.27 g/mol
Exact Mass277.11
IUPAC Namemethyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CN(CCO)CC(F)F)cc1C
InChIInChI=1S/C12H17F2NO4/c1-8-5-9(19-11(8)12(17)18-2)6-15(3-4-16)7-10(13)14/h5,10,16H,3-4,6-7H2,1-2H3
InChIKeyVNFIEJKMJSSJSM-UHFFFAOYSA-N
XLogP1.43
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carbohydrazide
CID 107493123
methyl 5-[[ethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate
CID 60762881
methyl 5-[[3-hydroxybutyl(methyl)amino]methyl]-3-methylfuran-2-carboxylate
CID 111488799
methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate
CID 107478541
methyl 5-[[N-(3-hydroxypropyl)anilino]methyl]-3-methylfuran-2-carboxylate
CID 111859973
4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 107480838
5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 61377893
methyl 3-methyl-5-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]furan-2-carboxylate
CID 79118658
2-[2,2-difluoroethyl-[(2,6-dimethylphenyl)methyl]amino]ethanol
CID 107485375
5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 43621043
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 107485723
methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79512980

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate (CID 107485669) is methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate is COC(=O)c1oc(CN(CCO)CC(F)F)cc1C.
What is the InChIKey of methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate?
The InChIKey is VNFIEJKMJSSJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO4/c1-8-5-9(19-11(8)12(17)18-2)6-15(3-4-16)7-10(13)14/h5,10,16H,3-4,6-7H2,1-2H3.
What are the key properties of methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate?
methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate has a molecular weight of 277.27 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylfuran-2-carboxylate is sourced from PubChem (CID 107485669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).