N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide

C17H10BrF3N2O3 — CID 1159357

IUPACN-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide
SMILESO=C1c2ccccc2C(=O)N1CN(C(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C17H10BrF3N2O3/c18-10-5-7-11(8-6-10)22(16(26)17(19,20)21)9-23-14(24)12-3-1-2-4-13(12)15(23)25/h1-8H,9H2
InChIKeyZIYBTYFRGBHVPF-UHFFFAOYSA-N
MW427.18 g/mol
LogP3.60
Rot. Bonds3

About N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide

N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 1159357) has the molecular formula C17H10BrF3N2O3 and a molecular weight of 427.18 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide
PubChem CID1159357
Molecular FormulaC17H10BrF3N2O3
Molecular Weight427.18 g/mol
Exact Mass425.98
IUPAC NameN-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide
SMILESO=C1c2ccccc2C(=O)N1CN(C(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C17H10BrF3N2O3/c18-10-5-7-11(8-6-10)22(16(26)17(19,20)21)9-23-14(24)12-3-1-2-4-13(12)15(23)25/h1-8H,9H2
InChIKeyZIYBTYFRGBHVPF-UHFFFAOYSA-N
XLogP3.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide
CID 1159356
N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
CID 1048581
N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluorobenzamide
CID 4262657
N-(3-acetylphenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide
CID 1159351
4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide
CID 4528912
N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)acetamide
CID 988823
N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-phenoxyphenyl)acetamide
CID 1070738
2-bromo-N-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-ethoxyphenyl)benzamide
CID 2326703
N-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methylphenyl)thiophene-2-carboxamide
CID 4219346
N-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylfuran-2-carboxamide
CID 4265825
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide
CID 17385252

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide (CID 1159357) is N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide is O=C1c2ccccc2C(=O)N1CN(C(=O)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZIYBTYFRGBHVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N2O3/c18-10-5-7-11(8-6-10)22(16(26)17(19,20)21)9-23-14(24)12-3-1-2-4-13(12)15(23)25/h1-8H,9H2.
What are the key properties of N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide?
N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 427.18 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 1159357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).