3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline

C13H18FNO2 — CID 55093412

IUPAC3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline
SMILESFc1cccc(NCCOC2CCOCC2)c1
InChIInChI=1S/C13H18FNO2/c14-11-2-1-3-12(10-11)15-6-9-17-13-4-7-16-8-5-13/h1-3,10,13,15H,4-9H2
InChIKeyVATOAYICNJYWCM-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.43
Rot. Bonds5

About 3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline

3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline (PubChem CID 55093412) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline
PubChem CID55093412
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline
SMILESFc1cccc(NCCOC2CCOCC2)c1
InChIInChI=1S/C13H18FNO2/c14-11-2-1-3-12(10-11)15-6-9-17-13-4-7-16-8-5-13/h1-3,10,13,15H,4-9H2
InChIKeyVATOAYICNJYWCM-UHFFFAOYSA-N
XLogP2.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.43
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 3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline?
The IUPAC name of 3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline (CID 55093412) is 3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline.
What is the SMILES notation for 3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline?
The canonical SMILES for 3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline is Fc1cccc(NCCOC2CCOCC2)c1.
What is the InChIKey of 3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline?
The InChIKey is VATOAYICNJYWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c14-11-2-1-3-12(10-11)15-6-9-17-13-4-7-16-8-5-13/h1-3,10,13,15H,4-9H2.
What are the key properties of 3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline?
3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline has a molecular weight of 239.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(oxan-4-yloxy)ethyl]aniline is sourced from PubChem (CID 55093412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).