1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone

C16H15F2NO2 — CID 155443757

IUPAC1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)ccc(Oc2c(F)ccc(N)c2F)c1C
InChIInChI=1S/C16H15F2NO2/c1-8-4-7-13(9(2)14(8)10(3)20)21-16-11(17)5-6-12(19)15(16)18/h4-7H,19H2,1-3H3
InChIKeyZDUJNKQCIDXAJT-UHFFFAOYSA-N
MW291.30 g/mol
LogP4.16
Rot. Bonds3

About 1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone

1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone (PubChem CID 155443757) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone
PubChem CID155443757
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)ccc(Oc2c(F)ccc(N)c2F)c1C
InChIInChI=1S/C16H15F2NO2/c1-8-4-7-13(9(2)14(8)10(3)20)21-16-11(17)5-6-12(19)15(16)18/h4-7H,19H2,1-3H3
InChIKeyZDUJNKQCIDXAJT-UHFFFAOYSA-N
XLogP4.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 54.16
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-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone?
The IUPAC name of 1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone (CID 155443757) is 1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone?
The canonical SMILES for 1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone is CC(=O)c1c(C)ccc(Oc2c(F)ccc(N)c2F)c1C.
What is the InChIKey of 1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone?
The InChIKey is ZDUJNKQCIDXAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-8-4-7-13(9(2)14(8)10(3)20)21-16-11(17)5-6-12(19)15(16)18/h4-7H,19H2,1-3H3.
What are the key properties of 1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone?
1-[3-(3-amino-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone has a molecular weight of 291.30 g/mol, XLogP of 4.16, 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-2,6-difluorophenoxy)-2,6-dimethylphenyl]ethanone is sourced from PubChem (CID 155443757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).