2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide

C20H22FN3O3 — CID 146095622

IUPAC2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide
SMILESCC(C)CN1Cc2cccc(NC(=O)Cc3cccc(F)c3[N+](=O)[O-])c2C1
InChIInChI=1S/C20H22FN3O3/c1-13(2)10-23-11-15-6-4-8-18(16(15)12-23)22-19(25)9-14-5-3-7-17(21)20(14)24(26)27/h3-8,13H,9-12H2,1-2H3,(H,22,25)
InChIKeyOERYHZGFUNMBRL-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.89
Rot. Bonds6

About 2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide

2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide (PubChem CID 146095622) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide
PubChem CID146095622
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide
SMILESCC(C)CN1Cc2cccc(NC(=O)Cc3cccc(F)c3[N+](=O)[O-])c2C1
InChIInChI=1S/C20H22FN3O3/c1-13(2)10-23-11-15-6-4-8-18(16(15)12-23)22-19(25)9-14-5-3-7-17(21)20(14)24(26)27/h3-8,13H,9-12H2,1-2H3,(H,22,25)
InChIKeyOERYHZGFUNMBRL-UHFFFAOYSA-N
XLogP3.89
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide?
The IUPAC name of 2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide (CID 146095622) is 2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide.
What is the SMILES notation for 2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide?
The canonical SMILES for 2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide is CC(C)CN1Cc2cccc(NC(=O)Cc3cccc(F)c3[N+](=O)[O-])c2C1.
What is the InChIKey of 2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide?
The InChIKey is OERYHZGFUNMBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-13(2)10-23-11-15-6-4-8-18(16(15)12-23)22-19(25)9-14-5-3-7-17(21)20(14)24(26)27/h3-8,13H,9-12H2,1-2H3,(H,22,25).
What are the key properties of 2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide?
2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide has a molecular weight of 371.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-nitrophenyl)-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-4-yl]acetamide is sourced from PubChem (CID 146095622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).