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

C20H21FN2O — CID 90688364

IUPAC(3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OC(C#N)c2ccccc21
InChIInChI=1S/C20H21FN2O/c1-23(2)13-5-12-20(15-8-10-16(21)11-9-15)18-7-4-3-6-17(18)19(14-22)24-20/h3-4,6-11,19H,5,12-13H2,1-2H3/t19?,20-/m0/s1
InChIKeyQRJMESZMMLRPKR-ANYOKISRSA-N
MW324.40 g/mol
LogP4.01
Rot. Bonds5

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

(3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile (PubChem CID 90688364) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is (3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile.

Molecular Properties

Compound Name(3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile
PubChem CID90688364
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name(3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OC(C#N)c2ccccc21
InChIInChI=1S/C20H21FN2O/c1-23(2)13-5-12-20(15-8-10-16(21)11-9-15)18-7-4-3-6-17(18)19(14-22)24-20/h3-4,6-11,19H,5,12-13H2,1-2H3/t19?,20-/m0/s1
InChIKeyQRJMESZMMLRPKR-ANYOKISRSA-N
XLogP4.01
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Escitalopram
CID 146570
Citalopram
CID 2771
Citalopram Hydrobromide
CID 77995
Escitalopram Oxalate
CID 146571
Blarcamesine
CID 9882189
Didesmethylcitalopram
CID 162976
Citalopram N-oxide
CID 10068142
Desmethylcitalopram
CID 162180
Talopram
CID 23573
(-)-Citalopram
CID 6101829
Blarcamesine Hydrochloride
CID 46932299
Desmethylescitalopram
CID 11255350

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile?
The IUPAC name of (3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile (CID 90688364) is (3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile.
What is the SMILES notation for (3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile?
The canonical SMILES for (3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile is CN(C)CCC[C@@]1(c2ccc(F)cc2)OC(C#N)c2ccccc21.
What is the InChIKey of (3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile?
The InChIKey is QRJMESZMMLRPKR-ANYOKISRSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-23(2)13-5-12-20(15-8-10-16(21)11-9-15)18-7-4-3-6-17(18)19(14-22)24-20/h3-4,6-11,19H,5,12-13H2,1-2H3/t19?,20-/m0/s1.
What are the key properties of (3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile?
(3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile has a molecular weight of 324.40 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1H-2-benzofuran-1-carbonitrile is sourced from PubChem (CID 90688364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).