4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline

C13H12ClFNO2P — CID 752280

IUPAC4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline
SMILESCP(=O)(Nc1ccc(Cl)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C13H12ClFNO2P/c1-19(17,16-12-6-2-10(14)3-7-12)18-13-8-4-11(15)5-9-13/h2-9H,1H3,(H,16,17)
InChIKeyQLWLIVYJIZZTTP-UHFFFAOYSA-N
MW299.67 g/mol
LogP4.79
Rot. Bonds4

About 4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline

4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline (PubChem CID 752280) has the molecular formula C13H12ClFNO2P and a molecular weight of 299.67 g/mol. Its IUPAC name is 4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline
PubChem CID752280
Molecular FormulaC13H12ClFNO2P
Molecular Weight299.67 g/mol
Exact Mass299.03
IUPAC Name4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline
SMILESCP(=O)(Nc1ccc(Cl)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C13H12ClFNO2P/c1-19(17,16-12-6-2-10(14)3-7-12)18-13-8-4-11(15)5-9-13/h2-9H,1H3,(H,16,17)
InChIKeyQLWLIVYJIZZTTP-UHFFFAOYSA-N
XLogP4.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.67
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline?
The IUPAC name of 4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline (CID 752280) is 4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline.
What is the SMILES notation for 4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline?
The canonical SMILES for 4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline is CP(=O)(Nc1ccc(Cl)cc1)Oc1ccc(F)cc1.
What is the InChIKey of 4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline?
The InChIKey is QLWLIVYJIZZTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFNO2P/c1-19(17,16-12-6-2-10(14)3-7-12)18-13-8-4-11(15)5-9-13/h2-9H,1H3,(H,16,17).
What are the key properties of 4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline?
4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline has a molecular weight of 299.67 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-fluorophenoxy)-methylphosphoryl]aniline is sourced from PubChem (CID 752280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).