3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one

C14H17F2NO4 — CID 79884094

IUPAC3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one
SMILESCOCCNCc1cc(F)c(OC2CCOC2=O)c(F)c1
InChIInChI=1S/C14H17F2NO4/c1-19-5-3-17-8-9-6-10(15)13(11(16)7-9)21-12-2-4-20-14(12)18/h6-7,12,17H,2-5,8H2,1H3
InChIKeyMDHUFMNIRXTOGS-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.40
Rot. Bonds7

About 3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one

3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one (PubChem CID 79884094) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one
PubChem CID79884094
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one
SMILESCOCCNCc1cc(F)c(OC2CCOC2=O)c(F)c1
InChIInChI=1S/C14H17F2NO4/c1-19-5-3-17-8-9-6-10(15)13(11(16)7-9)21-12-2-4-20-14(12)18/h6-7,12,17H,2-5,8H2,1H3
InChIKeyMDHUFMNIRXTOGS-UHFFFAOYSA-N
XLogP1.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-difluoro-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 79891677
2-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]acetamide
CID 79891535
N-[[3-fluoro-4-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine
CID 107689071
3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one
CID 60887159
N-[[3-fluoro-4-(4-methylcyclohexyl)oxyphenyl]methyl]-2-methoxyethanamine
CID 107689221
1-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol
CID 79884097
N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine
CID 63814251
3-[3-(benzylamino)propoxy]oxolan-2-one
CID 106940940
N-(cyclopropylmethyl)-N-ethyl-2,6-difluoro-4-[(2-methoxyethylamino)methyl]aniline
CID 63956847
N-[[3,5-difluoro-4-(oxan-4-yloxy)phenyl]methyl]ethanamine
CID 79892393
N-[[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63059606
3-[2-methoxy-5-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one
CID 63057285

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one?
The IUPAC name of 3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one (CID 79884094) is 3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one.
What is the SMILES notation for 3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one?
The canonical SMILES for 3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one is COCCNCc1cc(F)c(OC2CCOC2=O)c(F)c1.
What is the InChIKey of 3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one?
The InChIKey is MDHUFMNIRXTOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-19-5-3-17-8-9-6-10(15)13(11(16)7-9)21-12-2-4-20-14(12)18/h6-7,12,17H,2-5,8H2,1H3.
What are the key properties of 3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one?
3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one has a molecular weight of 301.29 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]oxolan-2-one is sourced from PubChem (CID 79884094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).