4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline

C24H23F6N2OP — CID 175133086

IUPAC4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline
SMILESCN(c1cccc(C(F)(F)F)c1)P(=O)(c1ccccc1)C(C)(C)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C24H23F6N2OP/c1-22(2,16-12-13-21(31)20(15-16)24(28,29)30)34(33,19-10-5-4-6-11-19)32(3)18-9-7-8-17(14-18)23(25,26)27/h4-15H,31H2,1-3H3
InChIKeyUOKHJDFVBFCCCK-UHFFFAOYSA-N
MW500.42 g/mol
LogP7.28
Rot. Bonds5

About 4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline

4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline (PubChem CID 175133086) has the molecular formula C24H23F6N2OP and a molecular weight of 500.42 g/mol. Its IUPAC name is 4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline
PubChem CID175133086
Molecular FormulaC24H23F6N2OP
Molecular Weight500.42 g/mol
Exact Mass500.15
IUPAC Name4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline
SMILESCN(c1cccc(C(F)(F)F)c1)P(=O)(c1ccccc1)C(C)(C)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C24H23F6N2OP/c1-22(2,16-12-13-21(31)20(15-16)24(28,29)30)34(33,19-10-5-4-6-11-19)32(3)18-9-7-8-17(14-18)23(25,26)27/h4-15H,31H2,1-3H3
InChIKeyUOKHJDFVBFCCCK-UHFFFAOYSA-N
XLogP7.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-amino-5-(trifluoromethyl)phenyl]-diphenylmethyl]-4-methylaniline
CID 159263001
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 142084157
N-methyl-N-[3-(trifluoromethyl)phenyl]formamide
CID 162541615
4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline
CID 89327189
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline
CID 18388526
2-dimethylphosphoryl-4-(trifluoromethyl)aniline
CID 167459884
N-methyl-N-[3-(trifluoromethyl)phenyl]nitramide
CID 139644460
2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 59712997
2-[2-amino-4-(trifluoromethyl)phenyl]-2-hydroxy-3,3-dimethyl-1-phenylbutan-1-one
CID 67705898
N-ethyl-N-methyl-3-(trifluoromethyl)aniline;propane
CID 144923276
4-methyl-3-phenyl-N-[3-(trifluoromethyl)phenyl]benzohydrazide
CID 69272720

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline (CID 175133086) is 4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline is CN(c1cccc(C(F)(F)F)c1)P(=O)(c1ccccc1)C(C)(C)c1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline?
The InChIKey is UOKHJDFVBFCCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N2OP/c1-22(2,16-12-13-21(31)20(15-16)24(28,29)30)34(33,19-10-5-4-6-11-19)32(3)18-9-7-8-17(14-18)23(25,26)27/h4-15H,31H2,1-3H3.
What are the key properties of 4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline?
4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline has a molecular weight of 500.42 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[N-methyl-3-(trifluoromethyl)anilino]-phenylphosphoryl]propan-2-yl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 175133086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).