4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline

C32H26F3N2O3P — CID 20750532

IUPAC4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline
SMILESCc1cc(N)ccc1Oc1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26F3N2O3P/c1-21-18-22(36)12-15-28(21)40-30-17-14-24(39-29-16-13-23(37)19-27(29)32(33,34)35)20-31(30)41(38,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-20H,36-37H2,1H3
InChIKeyJEOTWJITNHBCOS-UHFFFAOYSA-N
MW574.54 g/mol
LogP7.40
Rot. Bonds7

About 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline

4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline (PubChem CID 20750532) has the molecular formula C32H26F3N2O3P and a molecular weight of 574.54 g/mol. Its IUPAC name is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline.

Molecular Properties

Compound Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline
PubChem CID20750532
Molecular FormulaC32H26F3N2O3P
Molecular Weight574.54 g/mol
Exact Mass574.16
IUPAC Name4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline
SMILESCc1cc(N)ccc1Oc1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26F3N2O3P/c1-21-18-22(36)12-15-28(21)40-30-17-14-24(39-29-16-13-23(37)19-27(29)32(33,34)35)20-31(30)41(38,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-20H,36-37H2,1H3
InChIKeyJEOTWJITNHBCOS-UHFFFAOYSA-N
XLogP7.40
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene
CID 20750494
3-methyl-4-[2-(trifluoromethyl)phenoxy]aniline
CID 18616432
4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
CID 22906581
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
CID 19805070
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5-trimethylphenoxy]-3-(trifluoromethyl)aniline
CID 141306794
1-[2,4-bis(diphenylphosphoryl)phenoxy]-2,4-bis(diphenylphosphoryl)benzene
CID 132556763
4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline
CID 90293468
4-[2-[4-amino-2-(trifluoromethyl)phenoxy]-4-tert-butylphenoxy]-3-(trifluoromethyl)aniline
CID 102252770
4-(2-iodophenoxy)-3-(trifluoromethyl)aniline
CID 55191480
4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline
CID 18793542
2-diphenylphosphoryl-1,4-dimethoxybenzene
CID 15129135
9H-fluorene-2,7-diamine;4-phenoxy-3-(trifluoromethyl)aniline
CID 175585193

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline?
The IUPAC name of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline (CID 20750532) is 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline.
What is the SMILES notation for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline?
The canonical SMILES for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline is Cc1cc(N)ccc1Oc1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline?
The InChIKey is JEOTWJITNHBCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N2O3P/c1-21-18-22(36)12-15-28(21)40-30-17-14-24(39-29-16-13-23(37)19-27(29)32(33,34)35)20-31(30)41(38,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-20H,36-37H2,1H3.
What are the key properties of 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline?
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline has a molecular weight of 574.54 g/mol, XLogP of 7.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2-diphenylphosphorylphenoxy]-3-methylaniline is sourced from PubChem (CID 20750532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).