N-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline

C19H13F5NO3PS — CID 2272809

IUPACN-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline
SMILESO=P(Nc1ccc(SC(F)(F)F)cc1)(Oc1ccccc1F)Oc1ccccc1F
InChIInChI=1S/C19H13F5NO3PS/c20-15-5-1-3-7-17(15)27-29(26,28-18-8-4-2-6-16(18)21)25-13-9-11-14(12-10-13)30-19(22,23)24/h1-12H,(H,25,26)
InChIKeyTYDFBRMXJBJFGI-UHFFFAOYSA-N
MW461.35 g/mol
LogP7.25
Rot. Bonds7

About N-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline

N-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline (PubChem CID 2272809) has the molecular formula C19H13F5NO3PS and a molecular weight of 461.35 g/mol. Its IUPAC name is N-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline
PubChem CID2272809
Molecular FormulaC19H13F5NO3PS
Molecular Weight461.35 g/mol
Exact Mass461.03
IUPAC NameN-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline
SMILESO=P(Nc1ccc(SC(F)(F)F)cc1)(Oc1ccccc1F)Oc1ccccc1F
InChIInChI=1S/C19H13F5NO3PS/c20-15-5-1-3-7-17(15)27-29(26,28-18-8-4-2-6-16(18)21)25-13-9-11-14(12-10-13)30-19(22,23)24/h1-12H,(H,25,26)
InChIKeyTYDFBRMXJBJFGI-UHFFFAOYSA-N
XLogP7.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.35
LogP ≤ 57.25
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-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline (CID 2272809) is N-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline is O=P(Nc1ccc(SC(F)(F)F)cc1)(Oc1ccccc1F)Oc1ccccc1F.
What is the InChIKey of N-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is TYDFBRMXJBJFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5NO3PS/c20-15-5-1-3-7-17(15)27-29(26,28-18-8-4-2-6-16(18)21)25-13-9-11-14(12-10-13)30-19(22,23)24/h1-12H,(H,25,26).
What are the key properties of N-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline?
N-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 461.35 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(2-fluorophenoxy)phosphoryl-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 2272809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).