N-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide

C13H15ClFNO2 — CID 19611638

IUPACN-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide
SMILESCC(=O)NCCCc1c(Cl)cc(F)c2c1CCO2
InChIInChI=1S/C13H15ClFNO2/c1-8(17)16-5-2-3-9-10-4-6-18-13(10)12(15)7-11(9)14/h7H,2-6H2,1H3,(H,16,17)
InChIKeyNIBJORCCFVWGIK-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.48
Rot. Bonds4

About N-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide

N-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide (PubChem CID 19611638) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is N-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide
PubChem CID19611638
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC NameN-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide
SMILESCC(=O)NCCCc1c(Cl)cc(F)c2c1CCO2
InChIInChI=1S/C13H15ClFNO2/c1-8(17)16-5-2-3-9-10-4-6-18-13(10)12(15)7-11(9)14/h7H,2-6H2,1H3,(H,16,17)
InChIKeyNIBJORCCFVWGIK-UHFFFAOYSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide?
The IUPAC name of N-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide (CID 19611638) is N-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide.
What is the SMILES notation for N-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide?
The canonical SMILES for N-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide is CC(=O)NCCCc1c(Cl)cc(F)c2c1CCO2.
What is the InChIKey of N-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide?
The InChIKey is NIBJORCCFVWGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-8(17)16-5-2-3-9-10-4-6-18-13(10)12(15)7-11(9)14/h7H,2-6H2,1H3,(H,16,17).
What are the key properties of N-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide?
N-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide has a molecular weight of 271.72 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-7-fluoro-2,3-dihydro-1-benzofuran-4-yl)propyl]acetamide is sourced from PubChem (CID 19611638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).