4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline

C22H28ClF3NO4PS — CID 21210780

IUPAC4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(C(Nc2ccc(OC(F)(F)C(F)Cl)cc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H28ClF3NO4PS/c1-14(2)30-32(28,31-15(3)4)20(16-6-12-19(33-5)13-7-16)27-17-8-10-18(11-9-17)29-22(25,26)21(23)24/h6-15,20-21,27H,1-5H3
InChIKeyGAYKMDPTKGBETR-UHFFFAOYSA-N
MW525.96 g/mol
LogP8.07
Rot. Bonds12

About 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline

4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 21210780) has the molecular formula C22H28ClF3NO4PS and a molecular weight of 525.96 g/mol. Its IUPAC name is 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline
PubChem CID21210780
Molecular FormulaC22H28ClF3NO4PS
Molecular Weight525.96 g/mol
Exact Mass525.11
IUPAC Name4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(C(Nc2ccc(OC(F)(F)C(F)Cl)cc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H28ClF3NO4PS/c1-14(2)30-32(28,31-15(3)4)20(16-6-12-19(33-5)13-7-16)27-17-8-10-18(11-9-17)29-22(25,26)21(23)24/h6-15,20-21,27H,1-5H3
InChIKeyGAYKMDPTKGBETR-UHFFFAOYSA-N
XLogP8.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline (CID 21210780) is 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline is CSc1ccc(C(Nc2ccc(OC(F)(F)C(F)Cl)cc2)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is GAYKMDPTKGBETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF3NO4PS/c1-14(2)30-32(28,31-15(3)4)20(16-6-12-19(33-5)13-7-16)27-17-8-10-18(11-9-17)29-22(25,26)21(23)24/h6-15,20-21,27H,1-5H3.
What are the key properties of 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline?
4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 525.96 g/mol, XLogP of 8.07, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 21210780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).