3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

C15H16FNO2 — CID 155806490

IUPAC3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCC12CCCCC1=C(Nc1ccc(F)cc1)C(=O)O2
InChIInChI=1S/C15H16FNO2/c1-15-9-3-2-4-12(15)13(14(18)19-15)17-11-7-5-10(16)6-8-11/h5-8,17H,2-4,9H2,1H3
InChIKeyRABZEXYHJZVKHO-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.38
Rot. Bonds2

About 3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (PubChem CID 155806490) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID155806490
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCC12CCCCC1=C(Nc1ccc(F)cc1)C(=O)O2
InChIInChI=1S/C15H16FNO2/c1-15-9-3-2-4-12(15)13(14(18)19-15)17-11-7-5-10(16)6-8-11/h5-8,17H,2-4,9H2,1H3
InChIKeyRABZEXYHJZVKHO-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The IUPAC name of 3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (CID 155806490) is 3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for 3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for 3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is CC12CCCCC1=C(Nc1ccc(F)cc1)C(=O)O2.
What is the InChIKey of 3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The InChIKey is RABZEXYHJZVKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-15-9-3-2-4-12(15)13(14(18)19-15)17-11-7-5-10(16)6-8-11/h5-8,17H,2-4,9H2,1H3.
What are the key properties of 3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one has a molecular weight of 261.30 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-7a-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 155806490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).