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

C15H15F3NO3PS — CID 3959454

IUPACN-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline
SMILESCOc1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C15H15F3NO3PS/c1-21-12-5-7-13(8-6-12)22-23(2,20)19-11-3-9-14(10-4-11)24-15(16,17)18/h3-10H,1-2H3,(H,19,20)
InChIKeyIDUTZPOBTCPWKT-UHFFFAOYSA-N
MW377.32 g/mol
LogP5.62
Rot. Bonds6

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

N-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline (PubChem CID 3959454) has the molecular formula C15H15F3NO3PS and a molecular weight of 377.32 g/mol. Its IUPAC name is N-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline
PubChem CID3959454
Molecular FormulaC15H15F3NO3PS
Molecular Weight377.32 g/mol
Exact Mass377.05
IUPAC NameN-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline
SMILESCOc1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C15H15F3NO3PS/c1-21-12-5-7-13(8-6-12)22-23(2,20)19-11-3-9-14(10-4-11)24-15(16,17)18/h3-10H,1-2H3,(H,19,20)
InChIKeyIDUTZPOBTCPWKT-UHFFFAOYSA-N
XLogP5.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline (CID 3959454) is N-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline is COc1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is IDUTZPOBTCPWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3NO3PS/c1-21-12-5-7-13(8-6-12)22-23(2,20)19-11-3-9-14(10-4-11)24-15(16,17)18/h3-10H,1-2H3,(H,19,20).
What are the key properties of N-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline?
N-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 377.32 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 3959454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).