N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline

C19H15F3NO3PS — CID 2249207

IUPACN-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline
SMILESO=P(Nc1ccc(SC(F)(F)F)cc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C19H15F3NO3PS/c20-19(21,22)28-18-13-11-15(12-14-18)23-27(24,25-16-7-3-1-4-8-16)26-17-9-5-2-6-10-17/h1-14H,(H,23,24)
InChIKeyCKMVSTRHQDRPLX-UHFFFAOYSA-N
MW425.37 g/mol
LogP6.98
Rot. Bonds7

About N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline

N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline (PubChem CID 2249207) has the molecular formula C19H15F3NO3PS and a molecular weight of 425.37 g/mol. Its IUPAC name is N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline
PubChem CID2249207
Molecular FormulaC19H15F3NO3PS
Molecular Weight425.37 g/mol
Exact Mass425.05
IUPAC NameN-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline
SMILESO=P(Nc1ccc(SC(F)(F)F)cc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C19H15F3NO3PS/c20-19(21,22)28-18-13-11-15(12-14-18)23-27(24,25-16-7-3-1-4-8-16)26-17-9-5-2-6-10-17/h1-14H,(H,23,24)
InChIKeyCKMVSTRHQDRPLX-UHFFFAOYSA-N
XLogP6.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.37
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trifluoromethylsulfanylbenzene;hydrate
CID 174995188
[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
N-fluoro-4-(trifluoromethylsulfanyl)aniline
CID 141223381
N'-[2-[4-(trifluoromethylsulfanyl)phenoxy]acetyl]benzohydrazide
CID 100994103
1-(2-phenoxyethyl)-4-(trifluoromethylsulfanyl)benzene
CID 71232059
[4-(trifluoromethylsulfanyl)anilino] acetate
CID 141373039
2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline
CID 66385265
4-bromo-N-[methyl(phenoxy)phosphoryl]aniline
CID 11864281
N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline
CID 2067688
2,3-dichloro-N-diphenoxyphosphorylaniline
CID 2285507
2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone
CID 172652576
CID 87214702
CID 87214702

Frequently Asked Questions

What is the IUPAC name of N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline (CID 2249207) is N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline is O=P(Nc1ccc(SC(F)(F)F)cc1)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is CKMVSTRHQDRPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3NO3PS/c20-19(21,22)28-18-13-11-15(12-14-18)23-27(24,25-16-7-3-1-4-8-16)26-17-9-5-2-6-10-17/h1-14H,(H,23,24).
What are the key properties of N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline?
N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 425.37 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 2249207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).