1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone

C17H18FNO2 — CID 155443763

IUPAC1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)ccc(Oc2cc(C)cc(N)c2F)c1C
InChIInChI=1S/C17H18FNO2/c1-9-7-13(19)17(18)15(8-9)21-14-6-5-10(2)16(11(14)3)12(4)20/h5-8H,19H2,1-4H3
InChIKeyBDSMSXDFLLEYPO-UHFFFAOYSA-N
MW287.33 g/mol
LogP4.33
Rot. Bonds3

About 1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone

1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone (PubChem CID 155443763) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone
PubChem CID155443763
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)ccc(Oc2cc(C)cc(N)c2F)c1C
InChIInChI=1S/C17H18FNO2/c1-9-7-13(19)17(18)15(8-9)21-14-6-5-10(2)16(11(14)3)12(4)20/h5-8H,19H2,1-4H3
InChIKeyBDSMSXDFLLEYPO-UHFFFAOYSA-N
XLogP4.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone?
The IUPAC name of 1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone (CID 155443763) is 1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone?
The canonical SMILES for 1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone is CC(=O)c1c(C)ccc(Oc2cc(C)cc(N)c2F)c1C.
What is the InChIKey of 1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone?
The InChIKey is BDSMSXDFLLEYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-9-7-13(19)17(18)15(8-9)21-14-6-5-10(2)16(11(14)3)12(4)20/h5-8H,19H2,1-4H3.
What are the key properties of 1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone?
1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone has a molecular weight of 287.33 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-2-fluoro-5-methylphenoxy)-2,6-dimethylphenyl]ethanone is sourced from PubChem (CID 155443763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).