4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane

C67H46F12N4O10 — CID 161114715

IUPAC4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane
SMILESC.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1ccc(-c2ccc(N3C(=O)c4ccc(CC(F)(F)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2C(F)(F)F)c(C)c1.O=C1OC(=O)c2cc(C(F)(F)C(F)(F)c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C34H23F5N2O4.C18H6F4O6.C14H13F3N2.CH4/c1-17-4-8-22(18(2)12-17)23-11-7-21(15-28(23)34(37,38)39)41-31(44)25-9-5-19(13-26(25)32(41)45)16-33(35,36)20-6-10-24-27(14-20)30(43)40(3)29(24)42;19-17(20,7-1-3-9-11(5-7)15(25)27-13(9)23)18(21,22)8-2-4-10-12(6-8)16(26)28-14(10)24;1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17;/h4-15H,16H2,1-3H3;1-6H;2-7H,18-19H2,1H3;1H4
InChIKeyUKDVFADUENDHKP-UHFFFAOYSA-N
MW1295.10 g/mol
LogP15.02
Rot. Bonds9

About 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane

4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane (PubChem CID 161114715) has the molecular formula C67H46F12N4O10 and a molecular weight of 1295.10 g/mol. Its IUPAC name is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane.

Molecular Properties

Compound Name4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane
PubChem CID161114715
Molecular FormulaC67H46F12N4O10
Molecular Weight1295.10 g/mol
Exact Mass1294.30
IUPAC Name4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane
SMILESC.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1ccc(-c2ccc(N3C(=O)c4ccc(CC(F)(F)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2C(F)(F)F)c(C)c1.O=C1OC(=O)c2cc(C(F)(F)C(F)(F)c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C34H23F5N2O4.C18H6F4O6.C14H13F3N2.CH4/c1-17-4-8-22(18(2)12-17)23-11-7-21(15-28(23)34(37,38)39)41-31(44)25-9-5-19(13-26(25)32(41)45)16-33(35,36)20-6-10-24-27(14-20)30(43)40(3)29(24)42;19-17(20,7-1-3-9-11(5-7)15(25)27-13(9)23)18(21,22)8-2-4-10-12(6-8)16(26)28-14(10)24;1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17;/h4-15H,16H2,1-3H3;1-6H;2-7H,18-19H2,1H3;1H4
InChIKeyUKDVFADUENDHKP-UHFFFAOYSA-N
XLogP15.02
TPSA213.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.10
LogP ≤ 515.02
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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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
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
2-[[4-[2-[4-[[2-Carboxy-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)benzoic acid
CID 59469336

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane?
The IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane (CID 161114715) is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane.
What is the SMILES notation for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane?
The canonical SMILES for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane is C.Cc1cc(N)ccc1-c1ccc(N)cc1C(F)(F)F.Cc1ccc(-c2ccc(N3C(=O)c4ccc(CC(F)(F)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2C(F)(F)F)c(C)c1.O=C1OC(=O)c2cc(C(F)(F)C(F)(F)c3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane?
The InChIKey is UKDVFADUENDHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23F5N2O4.C18H6F4O6.C14H13F3N2.CH4/c1-17-4-8-22(18(2)12-17)23-11-7-21(15-28(23)34(37,38)39)41-31(44)25-9-5-19(13-26(25)32(41)45)16-33(35,36)20-6-10-24-27(14-20)30(43)40(3)29(24)42;19-17(20,7-1-3-9-11(5-7)15(25)27-13(9)23)18(21,22)8-2-4-10-12(6-8)16(26)28-14(10)24;1-8-6-9(18)2-4-11(8)12-5-3-10(19)7-13(12)14(15,16)17;/h4-15H,16H2,1-3H3;1-6H;2-7H,18-19H2,1H3;1H4.
What are the key properties of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane?
4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;5-[2,2-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane has a molecular weight of 1295.10 g/mol, XLogP of 15.02, 9 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-difluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)ethyl]-2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;methane is sourced from PubChem (CID 161114715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).