4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine

C13H19FN2O2 — CID 63592888

IUPAC4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine
SMILESCCOc1cc(NC2CCCOC2)c(N)cc1F
InChIInChI=1S/C13H19FN2O2/c1-2-18-13-7-12(11(15)6-10(13)14)16-9-4-3-5-17-8-9/h6-7,9,16H,2-5,8,15H2,1H3
InChIKeyXREJESFCYQGPEQ-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.40
Rot. Bonds4

About 4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine

4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine (PubChem CID 63592888) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine
PubChem CID63592888
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine
SMILESCCOc1cc(NC2CCCOC2)c(N)cc1F
InChIInChI=1S/C13H19FN2O2/c1-2-18-13-7-12(11(15)6-10(13)14)16-9-4-3-5-17-8-9/h6-7,9,16H,2-5,8,15H2,1H3
InChIKeyXREJESFCYQGPEQ-UHFFFAOYSA-N
XLogP2.40
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine (CID 63592888) is 4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine is CCOc1cc(NC2CCCOC2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine?
The InChIKey is XREJESFCYQGPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-2-18-13-7-12(11(15)6-10(13)14)16-9-4-3-5-17-8-9/h6-7,9,16H,2-5,8,15H2,1H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine has a molecular weight of 254.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-N-(oxan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 63592888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).