1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile

C22H25FN2O — CID 72793639

IUPAC1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C22H25FN2O/c1-3-12-25(2)13-4-11-22(19-6-8-20(23)9-7-19)21-10-5-17(15-24)14-18(21)16-26-22/h5-10,14H,3-4,11-13,16H2,1-2H3
InChIKeyUKNINZMNBQHDAV-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.59
Rot. Bonds7

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

1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile (PubChem CID 72793639) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
PubChem CID72793639
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C22H25FN2O/c1-3-12-25(2)13-4-11-22(19-6-8-20(23)9-7-19)21-10-5-17(15-24)14-18(21)16-26-22/h5-10,14H,3-4,11-13,16H2,1-2H3
InChIKeyUKNINZMNBQHDAV-UHFFFAOYSA-N
XLogP4.59
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Escitalopram
CID 146570
Citalopram
CID 2771
Citalopram Hydrobromide
CID 77995
Escitalopram Oxalate
CID 146571
Didesmethylcitalopram
CID 162976
Citalopram N-oxide
CID 10068142
Desmethylcitalopram
CID 162180
(-)-Citalopram
CID 6101829
Desmethylescitalopram
CID 11255350
Piperidine derivative 1
CID 72792768
1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile
CID 9856159
Didesmethylescitalopram
CID 40582667

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile (CID 72793639) is 1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile is CCCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of 1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
The InChIKey is UKNINZMNBQHDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-3-12-25(2)13-4-11-22(19-6-8-20(23)9-7-19)21-10-5-17(15-24)14-18(21)16-26-22/h5-10,14H,3-4,11-13,16H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?
1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile has a molecular weight of 352.45 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[3-[methyl(propyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 72793639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).