N-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine

C14H13FNO3P — CID 666967

IUPACN-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine
SMILESO=P1(Nc2ccc(F)cc2)COc2ccccc2OC1
InChIInChI=1S/C14H13FNO3P/c15-11-5-7-12(8-6-11)16-20(17)9-18-13-3-1-2-4-14(13)19-10-20/h1-8H,9-10H2,(H,16,17)
InChIKeyRDFQSSDFTVUAKJ-UHFFFAOYSA-N
MW293.23 g/mol
LogP3.90
Rot. Bonds2

About N-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine

N-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine (PubChem CID 666967) has the molecular formula C14H13FNO3P and a molecular weight of 293.23 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine
PubChem CID666967
Molecular FormulaC14H13FNO3P
Molecular Weight293.23 g/mol
Exact Mass293.06
IUPAC NameN-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine
SMILESO=P1(Nc2ccc(F)cc2)COc2ccccc2OC1
InChIInChI=1S/C14H13FNO3P/c15-11-5-7-12(8-6-11)16-20(17)9-18-13-3-1-2-4-14(13)19-10-20/h1-8H,9-10H2,(H,16,17)
InChIKeyRDFQSSDFTVUAKJ-UHFFFAOYSA-N
XLogP3.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine?
The IUPAC name of N-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine (CID 666967) is N-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine.
What is the SMILES notation for N-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine?
The canonical SMILES for N-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine is O=P1(Nc2ccc(F)cc2)COc2ccccc2OC1.
What is the InChIKey of N-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine?
The InChIKey is RDFQSSDFTVUAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FNO3P/c15-11-5-7-12(8-6-11)16-20(17)9-18-13-3-1-2-4-14(13)19-10-20/h1-8H,9-10H2,(H,16,17).
What are the key properties of N-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine?
N-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine has a molecular weight of 293.23 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-amine is sourced from PubChem (CID 666967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).