5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine

C12H15ClFNO2 — CID 83049839

IUPAC5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCCC1Oc2cc(F)c(Cl)cc2C1NOC
InChIInChI=1S/C12H15ClFNO2/c1-3-4-10-12(15-16-2)7-5-8(13)9(14)6-11(7)17-10/h5-6,10,12,15H,3-4H2,1-2H3
InChIKeyKLVVLGZUDMBMJO-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.23
Rot. Bonds4

About 5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine

5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 83049839) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine
PubChem CID83049839
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCCC1Oc2cc(F)c(Cl)cc2C1NOC
InChIInChI=1S/C12H15ClFNO2/c1-3-4-10-12(15-16-2)7-5-8(13)9(14)6-11(7)17-10/h5-6,10,12,15H,3-4H2,1-2H3
InChIKeyKLVVLGZUDMBMJO-UHFFFAOYSA-N
XLogP3.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of 5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine (CID 83049839) is 5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for 5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for 5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine is CCCC1Oc2cc(F)c(Cl)cc2C1NOC.
What is the InChIKey of 5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is KLVVLGZUDMBMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-3-4-10-12(15-16-2)7-5-8(13)9(14)6-11(7)17-10/h5-6,10,12,15H,3-4H2,1-2H3.
What are the key properties of 5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine?
5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 259.71 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 83049839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).