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

C16H16FNO2 — CID 155443756

IUPAC1-[3-(3-amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)ccc(Oc2cccc(N)c2F)c1C
InChIInChI=1S/C16H16FNO2/c1-9-7-8-13(10(2)15(9)11(3)19)20-14-6-4-5-12(18)16(14)17/h4-8H,18H2,1-3H3
InChIKeyPHDTVQBAJNFHAP-UHFFFAOYSA-N
MW273.31 g/mol
LogP4.02
Rot. Bonds3

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

1-[3-(3-amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone (PubChem CID 155443756) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-[3-(3-amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone
PubChem CID155443756
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name1-[3-(3-amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)ccc(Oc2cccc(N)c2F)c1C
InChIInChI=1S/C16H16FNO2/c1-9-7-8-13(10(2)15(9)11(3)19)20-14-6-4-5-12(18)16(14)17/h4-8H,18H2,1-3H3
InChIKeyPHDTVQBAJNFHAP-UHFFFAOYSA-N
XLogP4.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 54.02
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-fluorophenoxy)-2,6-dimethylphenyl]ethanone?
The IUPAC name of 1-[3-(3-amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone (CID 155443756) is 1-[3-(3-amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone?
The canonical SMILES for 1-[3-(3-amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone is CC(=O)c1c(C)ccc(Oc2cccc(N)c2F)c1C.
What is the InChIKey of 1-[3-(3-amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone?
The InChIKey is PHDTVQBAJNFHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-9-7-8-13(10(2)15(9)11(3)19)20-14-6-4-5-12(18)16(14)17/h4-8H,18H2,1-3H3.
What are the key properties of 1-[3-(3-amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone?
1-[3-(3-amino-2-fluorophenoxy)-2,6-dimethylphenyl]ethanone has a molecular weight of 273.31 g/mol, XLogP of 4.02, 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-fluorophenoxy)-2,6-dimethylphenyl]ethanone is sourced from PubChem (CID 155443756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).