3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile

C16H13FN2O2 — CID 63096900

IUPAC3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(COc2ccc3c(c2)OCC3N)c1
InChIInChI=1S/C16H13FN2O2/c17-14-4-1-10(7-18)5-11(14)8-20-12-2-3-13-15(19)9-21-16(13)6-12/h1-6,15H,8-9,19H2
InChIKeyPJKNKBRVDIJJCQ-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.67
Rot. Bonds3

About 3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile

3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile (PubChem CID 63096900) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile
PubChem CID63096900
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(COc2ccc3c(c2)OCC3N)c1
InChIInChI=1S/C16H13FN2O2/c17-14-4-1-10(7-18)5-11(14)8-20-12-2-3-13-15(19)9-21-16(13)6-12/h1-6,15H,8-9,19H2
InChIKeyPJKNKBRVDIJJCQ-UHFFFAOYSA-N
XLogP2.67
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile (CID 63096900) is 3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(COc2ccc3c(c2)OCC3N)c1.
What is the InChIKey of 3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile?
The InChIKey is PJKNKBRVDIJJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-14-4-1-10(7-18)5-11(14)8-20-12-2-3-13-15(19)9-21-16(13)6-12/h1-6,15H,8-9,19H2.
What are the key properties of 3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile?
3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile has a molecular weight of 284.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 63096900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).