N-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline

C14H13F3NO2PS — CID 2306311

IUPACN-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline
SMILESCP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccccc1
InChIInChI=1S/C14H13F3NO2PS/c1-21(19,20-12-5-3-2-4-6-12)18-11-7-9-13(10-8-11)22-14(15,16)17/h2-10H,1H3,(H,18,19)
InChIKeyMKUNBZPZHNINQV-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.61
Rot. Bonds5

About N-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline

N-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline (PubChem CID 2306311) has the molecular formula C14H13F3NO2PS and a molecular weight of 347.30 g/mol. Its IUPAC name is N-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline
PubChem CID2306311
Molecular FormulaC14H13F3NO2PS
Molecular Weight347.30 g/mol
Exact Mass347.04
IUPAC NameN-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline
SMILESCP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccccc1
InChIInChI=1S/C14H13F3NO2PS/c1-21(19,20-12-5-3-2-4-6-12)18-11-7-9-13(10-8-11)22-14(15,16)17/h2-10H,1H3,(H,18,19)
InChIKeyMKUNBZPZHNINQV-UHFFFAOYSA-N
XLogP5.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline
CID 1921989
N-[(4-fluorophenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline
CID 1379947
N-[(3,5-dimethylphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline
CID 1871508
4-chlorophenyl P-methyl-N-(4-((trifluoromethyl)thio)phenyl)phosphonamidate
CID 1877168
1-Fluoro-4-{[methyl(phenylamino)phosphoryl]oxy}benzene
CID 752278
N-[(4-tert-butylphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline
CID 1880332
2-fluoro-N-[methyl(phenoxy)phosphoryl]aniline
CID 2313145
2,6-dimethylphenyl P-methyl-N-(4-((trifluoromethyl)thio)phenyl)phosphonamidate
CID 1923149
N-[(4-methoxyphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline
CID 3959454
Bis(2-fluorophenyl) {4-[(trifluoromethyl)thio]phenyl}amidophosphate
CID 2272809
4-Chlorophenyl (2,2,2-trifluoroethyl) (4-((trifluoromethyl)thio)phenyl)phosphoramidate
CID 1926229
Phenyl 2,2,2-trifluoroethyl {4-[(trifluoromethyl)sulfanyl]phenyl}phosphoramidate
CID 1947876

Frequently Asked Questions

What is the IUPAC name of N-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline (CID 2306311) is N-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline is CP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccccc1.
What is the InChIKey of N-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is MKUNBZPZHNINQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3NO2PS/c1-21(19,20-12-5-3-2-4-6-12)18-11-7-9-13(10-8-11)22-14(15,16)17/h2-10H,1H3,(H,18,19).
What are the key properties of N-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline?
N-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 347.30 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl(phenoxy)phosphoryl]-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 2306311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).