2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione

C18H13F3N2O4 — CID 139041380

IUPAC2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H](F)[C@H](F)[C@@H](F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13F3N2O4/c19-14(9-22-17(24)12-3-1-2-4-13(12)18(22)25)16(21)15(20)10-5-7-11(8-6-10)23(26)27/h1-8,14-16H,9H2/t14-,15+,16+/m1/s1
InChIKeyXKLJBTMMFROSNR-PMPSAXMXSA-N
MW378.31 g/mol
LogP3.58
Rot. Bonds6

About 2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione

2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione (PubChem CID 139041380) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione
PubChem CID139041380
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H](F)[C@H](F)[C@@H](F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13F3N2O4/c19-14(9-22-17(24)12-3-1-2-4-13(12)18(22)25)16(21)15(20)10-5-7-11(8-6-10)23(26)27/h1-8,14-16H,9H2/t14-,15+,16+/m1/s1
InChIKeyXKLJBTMMFROSNR-PMPSAXMXSA-N
XLogP3.58
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Nitro-N-methylphthalimide
CID 92321
4-Nitrophthalimide
CID 6969
1-(4-Nitrobenzoyl)indoline
CID 722560
1h-Isoindole-1,3(2h)-dione, 4-nitro-2-phenyl-
CID 272783
(4-Nitrophenyl)(pyrrolidin-1-yl)methanone
CID 386112
2-Butyl-5-nitro-1H-isoindole-1,3(2H)-dione
CID 93297
N-Chloromethyl-4-nitrophthalimide [for HPLC Labeling]
CID 3016883
2-(4-Nitrobenzyl)isoindole-1,3-dione
CID 270867
4-Nitro-N-phenylphthalimide
CID 762600
2-[4-[4-(2,3-Difluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 145993896
2,3-Dihydroindol-1-yl-(3-nitrophenyl)methanone
CID 694109
N-cyclohexyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2385615

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione (CID 139041380) is 2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@@H](F)[C@H](F)[C@@H](F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione?
The InChIKey is XKLJBTMMFROSNR-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c19-14(9-22-17(24)12-3-1-2-4-13(12)18(22)25)16(21)15(20)10-5-7-11(8-6-10)23(26)27/h1-8,14-16H,9H2/t14-,15+,16+/m1/s1.
What are the key properties of 2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione?
2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione has a molecular weight of 378.31 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 139041380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).