4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline

C18H19F5N3OPS — CID 169246479

IUPAC4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline
SMILESCn1cnc(-c2cc(P(C)(C)=O)ccc2Nc2ccc(S(F)(F)(F)(F)F)cc2)c1
InChIInChI=1S/C18H19F5N3OPS/c1-26-11-18(24-12-26)16-10-14(28(2,3)27)6-9-17(16)25-13-4-7-15(8-5-13)29(19,20,21,22)23/h4-12,25H,1-3H3
InChIKeyZYMSUVDODJGGHX-UHFFFAOYSA-N
MW451.40 g/mol
LogP6.74
Rot. Bonds5

About 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline

4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline (PubChem CID 169246479) has the molecular formula C18H19F5N3OPS and a molecular weight of 451.40 g/mol. Its IUPAC name is 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline.

Molecular Properties

Compound Name4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline
PubChem CID169246479
Molecular FormulaC18H19F5N3OPS
Molecular Weight451.40 g/mol
Exact Mass451.09
IUPAC Name4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline
SMILESCn1cnc(-c2cc(P(C)(C)=O)ccc2Nc2ccc(S(F)(F)(F)(F)F)cc2)c1
InChIInChI=1S/C18H19F5N3OPS/c1-26-11-18(24-12-26)16-10-14(28(2,3)27)6-9-17(16)25-13-4-7-15(8-5-13)29(19,20,21,22)23/h4-12,25H,1-3H3
InChIKeyZYMSUVDODJGGHX-UHFFFAOYSA-N
XLogP6.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 56.74
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 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline?
The IUPAC name of 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline (CID 169246479) is 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline.
What is the SMILES notation for 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline?
The canonical SMILES for 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline is Cn1cnc(-c2cc(P(C)(C)=O)ccc2Nc2ccc(S(F)(F)(F)(F)F)cc2)c1.
What is the InChIKey of 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline?
The InChIKey is ZYMSUVDODJGGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5N3OPS/c1-26-11-18(24-12-26)16-10-14(28(2,3)27)6-9-17(16)25-13-4-7-15(8-5-13)29(19,20,21,22)23/h4-12,25H,1-3H3.
What are the key properties of 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline?
4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline has a molecular weight of 451.40 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]aniline is sourced from PubChem (CID 169246479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).