1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one

C21H16FNO2 — CID 9256557

IUPAC1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(CNCc2ccc(F)cc2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H16FNO2/c22-17-8-5-14(6-9-17)12-23-13-16-11-20(24)25-19-10-7-15-3-1-2-4-18(15)21(16)19/h1-11,23H,12-13H2
InChIKeyQRZIVRHZTYWFJR-UHFFFAOYSA-N
MW333.36 g/mol
LogP4.38
Rot. Bonds4

About 1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one

1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one (PubChem CID 9256557) has the molecular formula C21H16FNO2 and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one
PubChem CID9256557
Molecular FormulaC21H16FNO2
Molecular Weight333.36 g/mol
Exact Mass333.12
IUPAC Name1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(CNCc2ccc(F)cc2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H16FNO2/c22-17-8-5-14(6-9-17)12-23-13-16-11-20(24)25-19-10-7-15-3-1-2-4-18(15)21(16)19/h1-11,23H,12-13H2
InChIKeyQRZIVRHZTYWFJR-UHFFFAOYSA-N
XLogP4.38
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 9265729
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CID 9263113
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dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
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1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one
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Frequently Asked Questions

What is the IUPAC name of 1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one (CID 9256557) is 1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one is O=c1cc(CNCc2ccc(F)cc2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one?
The InChIKey is QRZIVRHZTYWFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO2/c22-17-8-5-14(6-9-17)12-23-13-16-11-20(24)25-19-10-7-15-3-1-2-4-18(15)21(16)19/h1-11,23H,12-13H2.
What are the key properties of 1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one?
1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one has a molecular weight of 333.36 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 9256557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).