4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione

C68H46F12N4O10 — CID 159748690

IUPAC4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESCC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C35H24F6N2O4.C19H9F3O6.C14H13F3N2/c1-17-5-9-22(18(2)13-17)23-12-8-21(16-28(23)34(36,37)38)43-31(46)25-11-7-20(15-27(25)32(43)47)33(3,35(39,40)41)19-6-10-24-26(14-19)30(45)42(4)29(24)44;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17/h5-16H,1-4H3;2-7H,1H3;2-7H,18-19H2,1H3
InChIKeyNDJKOFBYEJCWNE-UHFFFAOYSA-N
MW1307.11 g/mol
LogP14.91
Rot. Bonds7

About 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione

4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 159748690) has the molecular formula C68H46F12N4O10 and a molecular weight of 1307.11 g/mol. Its IUPAC name is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
PubChem CID159748690
Molecular FormulaC68H46F12N4O10
Molecular Weight1307.11 g/mol
Exact Mass1306.30
IUPAC Name4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESCC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C35H24F6N2O4.C19H9F3O6.C14H13F3N2/c1-17-5-9-22(18(2)13-17)23-12-8-21(16-28(23)34(36,37)38)43-31(46)25-11-7-20(15-27(25)32(43)47)33(3,35(39,40)41)19-6-10-24-26(14-19)30(45)42(4)29(24)44;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17/h5-16H,1-4H3;2-7H,1H3;2-7H,18-19H2,1H3
InChIKeyNDJKOFBYEJCWNE-UHFFFAOYSA-N
XLogP14.91
TPSA213.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.11
LogP ≤ 514.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione with MolForge

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Related Compounds

2-[3-(4-Fluorophenyl)-2,5-dioxopyrrol-1-yl]ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate
CID 20657074
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 20727119
3-[5-[1,1,1,3,3,3-Hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid
CID 20782848
2-[2-Carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid
CID 20782876
Methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate
CID 20782890
3-Hydroxypropyl 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
CID 57763541
3-hydroxypropyl 3-[5-[(1R)-1-[2-[3-[1,3-dioxo-5-[(1S)-1,2,2,2-tetrafluoro-1-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,2,2,2-tetrafluoroethyl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
CID 57776439
3-hydroxypropyl 3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2R)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
CID 57781531
4-[2-[4-Carboxy-3-[[4-[9-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]fluoren-9-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
CID 57979102
3-[5-[(2R)-2-[2-[3-[5-[(2S)-2-[2-[3-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
CID 58498454
3-[5-[(2S)-2-[2-[4-[2-[4-[1,3-dioxo-5-[(2S)-1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
CID 58498456
Dipropan-2-yl 2-[[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-(methylcarbamoyl)benzene-1,4-dicarboxylate
CID 58819168

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 159748690) is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione is CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2C(F)(F)F)c(C)c1.
What is the InChIKey of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?
The InChIKey is NDJKOFBYEJCWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F6N2O4.C19H9F3O6.C14H13F3N2/c1-17-5-9-22(18(2)13-17)23-12-8-21(16-28(23)34(36,37)38)43-31(46)25-11-7-20(15-27(25)32(43)47)33(3,35(39,40)41)19-6-10-24-26(14-19)30(45)42(4)29(24)44;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17/h5-16H,1-4H3;2-7H,1H3;2-7H,18-19H2,1H3.
What are the key properties of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?
4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 1307.11 g/mol, XLogP of 14.91, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2-[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 159748690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).