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

C14H21FN2O2 — CID 55215518

IUPAC4-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(NC2CCCOC2)c(N)cc1F
InChIInChI=1S/C14H21FN2O2/c1-2-5-19-14-8-13(12(16)7-11(14)15)17-10-4-3-6-18-9-10/h7-8,10,17H,2-6,9,16H2,1H3
InChIKeyVBYGFJKCYNAQLZ-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.79
Rot. Bonds5

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

4-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine (PubChem CID 55215518) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 4-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine
PubChem CID55215518
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name4-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(NC2CCCOC2)c(N)cc1F
InChIInChI=1S/C14H21FN2O2/c1-2-5-19-14-8-13(12(16)7-11(14)15)17-10-4-3-6-18-9-10/h7-8,10,17H,2-6,9,16H2,1H3
InChIKeyVBYGFJKCYNAQLZ-UHFFFAOYSA-N
XLogP2.79
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.79
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-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine (CID 55215518) is 4-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine is CCCOc1cc(NC2CCCOC2)c(N)cc1F.
What is the InChIKey of 4-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine?
The InChIKey is VBYGFJKCYNAQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-2-5-19-14-8-13(12(16)7-11(14)15)17-10-4-3-6-18-9-10/h7-8,10,17H,2-6,9,16H2,1H3.
What are the key properties of 4-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine?
4-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine has a molecular weight of 268.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-(oxan-3-yl)-5-propoxybenzene-1,2-diamine is sourced from PubChem (CID 55215518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).