(1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

C20H21FN2O — CID 70665603

IUPAC(1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCCC(N(C)C)[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H21FN2O/c1-4-19(23(2)3)20(16-6-8-17(21)9-7-16)18-10-5-14(12-22)11-15(18)13-24-20/h5-11,19H,4,13H2,1-3H3/t19?,20-/m0/s1
InChIKeyIOARGWXFKVVXLJ-ANYOKISRSA-N
MW324.40 g/mol
LogP3.81
Rot. Bonds4

About (1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

(1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 70665603) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is (1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name(1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID70665603
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name(1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCCC(N(C)C)[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H21FN2O/c1-4-19(23(2)3)20(16-6-8-17(21)9-7-16)18-10-5-14(12-22)11-15(18)13-24-20/h5-11,19H,4,13H2,1-3H3/t19?,20-/m0/s1
InChIKeyIOARGWXFKVVXLJ-ANYOKISRSA-N
XLogP3.81
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of (1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (CID 70665603) is (1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for (1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for (1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is CCC(N(C)C)[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of (1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is IOARGWXFKVVXLJ-ANYOKISRSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-4-19(23(2)3)20(16-6-8-17(21)9-7-16)18-10-5-14(12-22)11-15(18)13-24-20/h5-11,19H,4,13H2,1-3H3/t19?,20-/m0/s1.
What are the key properties of (1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
(1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 324.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 70665603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).