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

C14H12F4NO2PS — CID 1379947

IUPACN-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline
SMILESCP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C14H12F4NO2PS/c1-22(20,21-12-6-2-10(15)3-7-12)19-11-4-8-13(9-5-11)23-14(16,17)18/h2-9H,1H3,(H,19,20)
InChIKeyLZKHUFINRJNQJS-UHFFFAOYSA-N
MW365.29 g/mol
LogP5.75
Rot. Bonds5

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

N-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline (PubChem CID 1379947) has the molecular formula C14H12F4NO2PS and a molecular weight of 365.29 g/mol. Its IUPAC name is N-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline
PubChem CID1379947
Molecular FormulaC14H12F4NO2PS
Molecular Weight365.29 g/mol
Exact Mass365.03
IUPAC NameN-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline
SMILESCP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C14H12F4NO2PS/c1-22(20,21-12-6-2-10(15)3-7-12)19-11-4-8-13(9-5-11)23-14(16,17)18/h2-9H,1H3,(H,19,20)
InChIKeyLZKHUFINRJNQJS-UHFFFAOYSA-N
XLogP5.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.29
LogP ≤ 55.75
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-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline (CID 1379947) is N-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline is CP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is LZKHUFINRJNQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4NO2PS/c1-22(20,21-12-6-2-10(15)3-7-12)19-11-4-8-13(9-5-11)23-14(16,17)18/h2-9H,1H3,(H,19,20).
What are the key properties of N-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline?
N-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 365.29 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 1379947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).