1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone

C36H24F12I4N2O6 — CID 157091423

IUPAC1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone
SMILESCOC(c1cc(I)c(CC(=O)c2cccc(N)c2)c(I)c1)(C(F)(F)F)C(F)(F)F.COC(c1cc(I)c(CC(=O)c2cccc([N+](=O)[O-])c2)c(I)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H11F6I2NO4.C18H13F6I2NO2/c1-31-16(17(19,20)21,18(22,23)24)10-6-13(25)12(14(26)7-10)8-15(28)9-3-2-4-11(5-9)27(29)30;1-29-16(17(19,20)21,18(22,23)24)10-6-13(25)12(14(26)7-10)8-15(28)9-3-2-4-11(27)5-9/h2-7H,8H2,1H3;2-7H,8,27H2,1H3
InChIKeyAESBRXNOFUMUNQ-UHFFFAOYSA-N
MW1316.19 g/mol
LogP12.07
Rot. Bonds11

About 1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone

1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone (PubChem CID 157091423) has the molecular formula C36H24F12I4N2O6 and a molecular weight of 1316.19 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone
PubChem CID157091423
Molecular FormulaC36H24F12I4N2O6
Molecular Weight1316.19 g/mol
Exact Mass1315.76
IUPAC Name1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone
SMILESCOC(c1cc(I)c(CC(=O)c2cccc(N)c2)c(I)c1)(C(F)(F)F)C(F)(F)F.COC(c1cc(I)c(CC(=O)c2cccc([N+](=O)[O-])c2)c(I)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H11F6I2NO4.C18H13F6I2NO2/c1-31-16(17(19,20)21,18(22,23)24)10-6-13(25)12(14(26)7-10)8-15(28)9-3-2-4-11(5-9)27(29)30;1-29-16(17(19,20)21,18(22,23)24)10-6-13(25)12(14(26)7-10)8-15(28)9-3-2-4-11(27)5-9/h2-7H,8H2,1H3;2-7H,8,27H2,1H3
InChIKeyAESBRXNOFUMUNQ-UHFFFAOYSA-N
XLogP12.07
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001316.19
LogP ≤ 512.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone with MolForge

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Related Compounds

methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate
CID 73292480
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene
CID 158711144
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate
CID 160632491
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone
CID 744469
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555
ethane;methyl 3-nitrobenzoate
CID 166455377
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone (CID 157091423) is 1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone is COC(c1cc(I)c(CC(=O)c2cccc(N)c2)c(I)c1)(C(F)(F)F)C(F)(F)F.COC(c1cc(I)c(CC(=O)c2cccc([N+](=O)[O-])c2)c(I)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is AESBRXNOFUMUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6I2NO4.C18H13F6I2NO2/c1-31-16(17(19,20)21,18(22,23)24)10-6-13(25)12(14(26)7-10)8-15(28)9-3-2-4-11(5-9)27(29)30;1-29-16(17(19,20)21,18(22,23)24)10-6-13(25)12(14(26)7-10)8-15(28)9-3-2-4-11(27)5-9/h2-7H,8H2,1H3;2-7H,8,27H2,1H3.
What are the key properties of 1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone?
1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 1316.19 g/mol, XLogP of 12.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 157091423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).