2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one

C17H16FNO3 — CID 15671145

IUPAC2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one
SMILESCC1(COc2ccc(N)cc2)CC(=O)c2cc(F)ccc2O1
InChIInChI=1S/C17H16FNO3/c1-17(10-21-13-5-3-12(19)4-6-13)9-15(20)14-8-11(18)2-7-16(14)22-17/h2-8H,9-10,19H2,1H3
InChIKeyATDHRROFSOLXAM-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.21
Rot. Bonds3

About 2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one

2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one (PubChem CID 15671145) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one.

Molecular Properties

Compound Name2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one
PubChem CID15671145
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one
SMILESCC1(COc2ccc(N)cc2)CC(=O)c2cc(F)ccc2O1
InChIInChI=1S/C17H16FNO3/c1-17(10-21-13-5-3-12(19)4-6-13)9-15(20)14-8-11(18)2-7-16(14)22-17/h2-8H,9-10,19H2,1H3
InChIKeyATDHRROFSOLXAM-UHFFFAOYSA-N
XLogP3.21
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,7-diamino-9H-xanthen-9-one
CID 2770072
6-Aminoflavone
CID 16217320
N-[4-[2-(2-acetylphenoxy)ethoxy]phenyl]acetamide
CID 2527725
3-(anilinothio)-3-chloro-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
CID 12005209
4'-Aminoflavone
CID 177048
Methyl 2-(4-aminophenoxy)benzoate
CID 2763848
2-(2-Aminophenyl)-6-methylchromen-4-one
CID 11107795
2-[(E)-2-(4-aminophenyl)ethenyl]-6-(125I)iodochromen-4-one
CID 16066780
2-(4-Aminophenyl)-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]chromen-4-one
CID 44590243
2-(4-Aminophenyl)-6-fluorochromen-4-one
CID 44590246
2-(4-Aminophenyl)-6-(2-fluoroethoxy)chromen-4-one
CID 44590883
2-(4-Aminophenyl)-6-[2-(2-fluoroethoxy)ethoxy]chromen-4-one
CID 44590957

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one?
The IUPAC name of 2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one (CID 15671145) is 2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one.
What is the SMILES notation for 2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one?
The canonical SMILES for 2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one is CC1(COc2ccc(N)cc2)CC(=O)c2cc(F)ccc2O1.
What is the InChIKey of 2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one?
The InChIKey is ATDHRROFSOLXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-17(10-21-13-5-3-12(19)4-6-13)9-15(20)14-8-11(18)2-7-16(14)22-17/h2-8H,9-10,19H2,1H3.
What are the key properties of 2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one?
2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one has a molecular weight of 301.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one is sourced from PubChem (CID 15671145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).