2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione

C26H16BrCl2F3N2O5 — CID 86648070

IUPAC2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C(CC(C[N+](=O)[O-])(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(CN2C(=O)c3ccccc3C2=O)c(Br)c1
InChIInChI=1S/C26H16BrCl2F3N2O5/c27-21-7-14(5-6-15(21)12-33-23(36)19-3-1-2-4-20(19)24(33)37)22(35)11-25(13-34(38)39,26(30,31)32)16-8-17(28)10-18(29)9-16/h1-10H,11-13H2
InChIKeySUSWYGPHNHGOQD-UHFFFAOYSA-N
MW644.23 g/mol
LogP6.90
Rot. Bonds8

About 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione

2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 86648070) has the molecular formula C26H16BrCl2F3N2O5 and a molecular weight of 644.23 g/mol. Its IUPAC name is 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID86648070
Molecular FormulaC26H16BrCl2F3N2O5
Molecular Weight644.23 g/mol
Exact Mass641.96
IUPAC Name2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C(CC(C[N+](=O)[O-])(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(CN2C(=O)c3ccccc3C2=O)c(Br)c1
InChIInChI=1S/C26H16BrCl2F3N2O5/c27-21-7-14(5-6-15(21)12-33-23(36)19-3-1-2-4-20(19)24(33)37)22(35)11-25(13-34(38)39,26(30,31)32)16-8-17(28)10-18(29)9-16/h1-10H,11-13H2
InChIKeySUSWYGPHNHGOQD-UHFFFAOYSA-N
XLogP6.90
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.23
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione (CID 86648070) is 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione is O=C(CC(C[N+](=O)[O-])(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(CN2C(=O)c3ccccc3C2=O)c(Br)c1.
What is the InChIKey of 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is SUSWYGPHNHGOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrCl2F3N2O5/c27-21-7-14(5-6-15(21)12-33-23(36)19-3-1-2-4-20(19)24(33)37)22(35)11-25(13-34(38)39,26(30,31)32)16-8-17(28)10-18(29)9-16/h1-10H,11-13H2.
What are the key properties of 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione?
2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 644.23 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-(nitromethyl)butanoyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 86648070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).