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

C16H14F3NO2 — CID 155443778

IUPAC1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)ccc(Oc2c(F)c(N)cc(F)c2F)c1C
InChIInChI=1S/C16H14F3NO2/c1-7-4-5-12(8(2)13(7)9(3)21)22-16-14(18)10(17)6-11(20)15(16)19/h4-6H,20H2,1-3H3
InChIKeyAKGJOIHIZOVBAZ-UHFFFAOYSA-N
MW309.29 g/mol
LogP4.30
Rot. Bonds3

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

1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone (PubChem CID 155443778) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone
PubChem CID155443778
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)ccc(Oc2c(F)c(N)cc(F)c2F)c1C
InChIInChI=1S/C16H14F3NO2/c1-7-4-5-12(8(2)13(7)9(3)21)22-16-14(18)10(17)6-11(20)15(16)19/h4-6H,20H2,1-3H3
InChIKeyAKGJOIHIZOVBAZ-UHFFFAOYSA-N
XLogP4.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone?
The IUPAC name of 1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone (CID 155443778) is 1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone?
The canonical SMILES for 1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone is CC(=O)c1c(C)ccc(Oc2c(F)c(N)cc(F)c2F)c1C.
What is the InChIKey of 1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone?
The InChIKey is AKGJOIHIZOVBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-7-4-5-12(8(2)13(7)9(3)21)22-16-14(18)10(17)6-11(20)15(16)19/h4-6H,20H2,1-3H3.
What are the key properties of 1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone?
1-[3-(3-amino-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone has a molecular weight of 309.29 g/mol, XLogP of 4.30, 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-2,5,6-trifluorophenoxy)-2,6-dimethylphenyl]ethanone is sourced from PubChem (CID 155443778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).