2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

C33H16F12N4O4 — CID 139771826

IUPAC2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESNc1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(N)cc4C(F)(F)F)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C(F)(F)F)c1
InChIInChI=1S/C33H16F12N4O4/c34-30(35,36)21-11-15(46)3-7-23(21)48-25(50)17-5-1-13(9-19(17)27(48)52)29(32(40,41)42,33(43,44)45)14-2-6-18-20(10-14)28(53)49(26(18)51)24-8-4-16(47)12-22(24)31(37,38)39/h1-12H,46-47H2
InChIKeyGUASUYYCBRMQLV-UHFFFAOYSA-N
MW760.49 g/mol
LogP7.90
Rot. Bonds4

About 2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (PubChem CID 139771826) has the molecular formula C33H16F12N4O4 and a molecular weight of 760.49 g/mol. Its IUPAC name is 2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
PubChem CID139771826
Molecular FormulaC33H16F12N4O4
Molecular Weight760.49 g/mol
Exact Mass760.10
IUPAC Name2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESNc1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(N)cc4C(F)(F)F)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C(F)(F)F)c1
InChIInChI=1S/C33H16F12N4O4/c34-30(35,36)21-11-15(46)3-7-23(21)48-25(50)17-5-1-13(9-19(17)27(48)52)29(32(40,41)42,33(43,44)45)14-2-6-18-20(10-14)28(53)49(26(18)51)24-8-4-16(47)12-22(24)31(37,38)39/h1-12H,46-47H2
InChIKeyGUASUYYCBRMQLV-UHFFFAOYSA-N
XLogP7.90
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.49
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (CID 139771826) is 2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is Nc1ccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(N)cc4C(F)(F)F)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The InChIKey is GUASUYYCBRMQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16F12N4O4/c34-30(35,36)21-11-15(46)3-7-23(21)48-25(50)17-5-1-13(9-19(17)27(48)52)29(32(40,41)42,33(43,44)45)14-2-6-18-20(10-14)28(53)49(26(18)51)24-8-4-16(47)12-22(24)31(37,38)39/h1-12H,46-47H2.
What are the key properties of 2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione has a molecular weight of 760.49 g/mol, XLogP of 7.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 139771826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).