3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine

C12H19FN2O — CID 138466041

IUPAC3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine
SMILESCC(C)(C)OCCNc1cccc(F)c1N
InChIInChI=1S/C12H19FN2O/c1-12(2,3)16-8-7-15-10-6-4-5-9(13)11(10)14/h4-6,15H,7-8,14H2,1-3H3
InChIKeyAQYPVKCYFCZODL-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.63
Rot. Bonds4

About 3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine

3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine (PubChem CID 138466041) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is 3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine
PubChem CID138466041
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine
SMILESCC(C)(C)OCCNc1cccc(F)c1N
InChIInChI=1S/C12H19FN2O/c1-12(2,3)16-8-7-15-10-6-4-5-9(13)11(10)14/h4-6,15H,7-8,14H2,1-3H3
InChIKeyAQYPVKCYFCZODL-UHFFFAOYSA-N
XLogP2.63
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine (CID 138466041) is 3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine is CC(C)(C)OCCNc1cccc(F)c1N.
What is the InChIKey of 3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine?
The InChIKey is AQYPVKCYFCZODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-12(2,3)16-8-7-15-10-6-4-5-9(13)11(10)14/h4-6,15H,7-8,14H2,1-3H3.
What are the key properties of 3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine?
3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine has a molecular weight of 226.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzene-1,2-diamine is sourced from PubChem (CID 138466041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).