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

C20H21FN2O2 — CID 76961841

IUPAC(1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile
SMILESCN(C)CCC[C@]1(c2ccc(F)cc2)O[C@@H](O)c2cc(C#N)ccc21
InChIInChI=1S/C20H21FN2O2/c1-23(2)11-3-10-20(15-5-7-16(21)8-6-15)18-9-4-14(13-22)12-17(18)19(24)25-20/h4-9,12,19,24H,3,10-11H2,1-2H3/t19-,20-/m1/s1
InChIKeyLJPQJFHBFOOIHE-WOJBJXKFSA-N
MW340.40 g/mol
LogP3.30
Rot. Bonds5

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

(1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile (PubChem CID 76961841) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name(1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile
PubChem CID76961841
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile
SMILESCN(C)CCC[C@]1(c2ccc(F)cc2)O[C@@H](O)c2cc(C#N)ccc21
InChIInChI=1S/C20H21FN2O2/c1-23(2)11-3-10-20(15-5-7-16(21)8-6-15)18-9-4-14(13-22)12-17(18)19(24)25-20/h4-9,12,19,24H,3,10-11H2,1-2H3/t19-,20-/m1/s1
InChIKeyLJPQJFHBFOOIHE-WOJBJXKFSA-N
XLogP3.30
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of (1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile (CID 76961841) is (1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for (1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for (1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile is CN(C)CCC[C@]1(c2ccc(F)cc2)O[C@@H](O)c2cc(C#N)ccc21.
What is the InChIKey of (1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile?
The InChIKey is LJPQJFHBFOOIHE-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-23(2)11-3-10-20(15-5-7-16(21)8-6-15)18-9-4-14(13-22)12-17(18)19(24)25-20/h4-9,12,19,24H,3,10-11H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile?
(1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile has a molecular weight of 340.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 76961841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).