4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide

C14H18FN3O2 — CID 79676154

IUPAC4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide
SMILES[H]/N=C(\N)C1CN(CC2Cc3cc(F)ccc3O2)CCO1
InChIInChI=1S/C14H18FN3O2/c15-10-1-2-12-9(5-10)6-11(20-12)7-18-3-4-19-13(8-18)14(16)17/h1-2,5,11,13H,3-4,6-8H2,(H3,16,17)
InChIKeyACQUFDDCFQATSS-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.77
Rot. Bonds3

About 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide

4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide (PubChem CID 79676154) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide.

Molecular Properties

Compound Name4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide
PubChem CID79676154
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide
SMILES[H]/N=C(\N)C1CN(CC2Cc3cc(F)ccc3O2)CCO1
InChIInChI=1S/C14H18FN3O2/c15-10-1-2-12-9(5-10)6-11(20-12)7-18-3-4-19-13(8-18)14(16)17/h1-2,5,11,13H,3-4,6-8H2,(H3,16,17)
InChIKeyACQUFDDCFQATSS-UHFFFAOYSA-N
XLogP0.77
TPSA71.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide?
The IUPAC name of 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide (CID 79676154) is 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide.
What is the SMILES notation for 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide?
The canonical SMILES for 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide is [H]/N=C(\N)C1CN(CC2Cc3cc(F)ccc3O2)CCO1.
What is the InChIKey of 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide?
The InChIKey is ACQUFDDCFQATSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c15-10-1-2-12-9(5-10)6-11(20-12)7-18-3-4-19-13(8-18)14(16)17/h1-2,5,11,13H,3-4,6-8H2,(H3,16,17).
What are the key properties of 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide?
4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide has a molecular weight of 279.31 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]morpholine-2-carboximidamide is sourced from PubChem (CID 79676154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).