N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine

C16H23F2NO2 — CID 114933662

IUPACN-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2c(F)cccc2F)CCOCC1
InChIInChI=1S/C16H23F2NO2/c1-20-10-7-19-12-16(5-8-21-9-6-16)11-13-14(17)3-2-4-15(13)18/h2-4,19H,5-12H2,1H3
InChIKeyZVOJZFLJXHMKIK-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.54
Rot. Bonds7

About N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine

N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine (PubChem CID 114933662) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
PubChem CID114933662
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC NameN-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2c(F)cccc2F)CCOCC1
InChIInChI=1S/C16H23F2NO2/c1-20-10-7-19-12-16(5-8-21-9-6-16)11-13-14(17)3-2-4-15(13)18/h2-4,19H,5-12H2,1H3
InChIKeyZVOJZFLJXHMKIK-UHFFFAOYSA-N
XLogP2.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine (CID 114933662) is N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine is COCCNCC1(Cc2c(F)cccc2F)CCOCC1.
What is the InChIKey of N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is ZVOJZFLJXHMKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-20-10-7-19-12-16(5-8-21-9-6-16)11-13-14(17)3-2-4-15(13)18/h2-4,19H,5-12H2,1H3.
What are the key properties of N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine?
N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 299.36 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114933662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).