N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide

C25H19F4NO3 — CID 45214747

IUPACN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)c2c(F)ccc(F)c2F)C3)c1
InChIInChI=1S/C25H19F4NO3/c1-12-7-15-9-16(11-30-25(32)22-20(27)5-6-21(28)23(22)29)33-24(15)18(8-12)17-10-14(13(2)31)3-4-19(17)26/h3-8,10,16H,9,11H2,1-2H3,(H,30,32)
InChIKeyRORFIRCNPITETI-UHFFFAOYSA-N
MW457.42 g/mol
LogP5.15
Rot. Bonds5

About N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide

N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide (PubChem CID 45214747) has the molecular formula C25H19F4NO3 and a molecular weight of 457.42 g/mol. Its IUPAC name is N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide.

Molecular Properties

Compound NameN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide
PubChem CID45214747
Molecular FormulaC25H19F4NO3
Molecular Weight457.42 g/mol
Exact Mass457.13
IUPAC NameN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)c2c(F)ccc(F)c2F)C3)c1
InChIInChI=1S/C25H19F4NO3/c1-12-7-15-9-16(11-30-25(32)22-20(27)5-6-21(28)23(22)29)33-24(15)18(8-12)17-10-14(13(2)31)3-4-19(17)26/h3-8,10,16H,9,11H2,1-2H3,(H,30,32)
InChIKeyRORFIRCNPITETI-UHFFFAOYSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide?
The IUPAC name of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide (CID 45214747) is N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide.
What is the SMILES notation for N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide?
The canonical SMILES for N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide is CC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)c2c(F)ccc(F)c2F)C3)c1.
What is the InChIKey of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide?
The InChIKey is RORFIRCNPITETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4NO3/c1-12-7-15-9-16(11-30-25(32)22-20(27)5-6-21(28)23(22)29)33-24(15)18(8-12)17-10-14(13(2)31)3-4-19(17)26/h3-8,10,16H,9,11H2,1-2H3,(H,30,32).
What are the key properties of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide?
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide has a molecular weight of 457.42 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide is sourced from PubChem (CID 45214747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).