1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile

C18H17FN2O — CID 68583839

IUPAC1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COC2CCC(N)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O/c19-15-4-2-13(3-5-15)17(21)7-8-18-16-6-1-12(10-20)9-14(16)11-22-18/h1-6,9,17-18H,7-8,11,21H2
InChIKeyZGOZIFJTKLJCAA-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.75
Rot. Bonds4

About 1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile

1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile (PubChem CID 68583839) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
PubChem CID68583839
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COC2CCC(N)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O/c19-15-4-2-13(3-5-15)17(21)7-8-18-16-6-1-12(10-20)9-14(16)11-22-18/h1-6,9,17-18H,7-8,11,21H2
InChIKeyZGOZIFJTKLJCAA-UHFFFAOYSA-N
XLogP3.75
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile (CID 68583839) is 1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile is N#Cc1ccc2c(c1)COC2CCC(N)c1ccc(F)cc1.
What is the InChIKey of 1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile?
The InChIKey is ZGOZIFJTKLJCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O/c19-15-4-2-13(3-5-15)17(21)7-8-18-16-6-1-12(10-20)9-14(16)11-22-18/h1-6,9,17-18H,7-8,11,21H2.
What are the key properties of 1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile?
1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile has a molecular weight of 296.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-3-(4-fluorophenyl)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 68583839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).