3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline

C9H9Cl2F3NO2P — CID 171034930

IUPAC3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline
SMILESCOP(C)(=O)N(c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H9Cl2F3NO2P/c1-17-18(2,16)15(9(12,13)14)6-3-4-7(10)8(11)5-6/h3-5H,1-2H3
InChIKeyZLUXQMPHLIZBQG-UHFFFAOYSA-N
MW322.05 g/mol
LogP4.79
Rot. Bonds3

About 3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline

3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline (PubChem CID 171034930) has the molecular formula C9H9Cl2F3NO2P and a molecular weight of 322.05 g/mol. Its IUPAC name is 3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline
PubChem CID171034930
Molecular FormulaC9H9Cl2F3NO2P
Molecular Weight322.05 g/mol
Exact Mass320.97
IUPAC Name3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline
SMILESCOP(C)(=O)N(c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H9Cl2F3NO2P/c1-17-18(2,16)15(9(12,13)14)6-3-4-7(10)8(11)5-6/h3-5H,1-2H3
InChIKeyZLUXQMPHLIZBQG-UHFFFAOYSA-N
XLogP4.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.05
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline?
The IUPAC name of 3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline (CID 171034930) is 3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline.
What is the SMILES notation for 3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline?
The canonical SMILES for 3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline is COP(C)(=O)N(c1ccc(Cl)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline?
The InChIKey is ZLUXQMPHLIZBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2F3NO2P/c1-17-18(2,16)15(9(12,13)14)6-3-4-7(10)8(11)5-6/h3-5H,1-2H3.
What are the key properties of 3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline?
3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline has a molecular weight of 322.05 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[methoxy(methyl)phosphoryl]-N-(trifluoromethyl)aniline is sourced from PubChem (CID 171034930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).