3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide

C20H19FN2O2 — CID 10268739

IUPAC3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H19FN2O2/c1-23(2)19(24)9-10-20(16-4-6-17(21)7-5-16)18-8-3-14(12-22)11-15(18)13-25-20/h3-8,11H,9-10,13H2,1-2H3
InChIKeyDIUGQEJXOYQFLQ-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.34
Rot. Bonds4

About 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide

3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide (PubChem CID 10268739) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide
PubChem CID10268739
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H19FN2O2/c1-23(2)19(24)9-10-20(16-4-6-17(21)7-5-16)18-8-3-14(12-22)11-15(18)13-25-20/h3-8,11H,9-10,13H2,1-2H3
InChIKeyDIUGQEJXOYQFLQ-UHFFFAOYSA-N
XLogP3.34
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 146570
Citalopram
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Escitalopram Oxalate
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Citalopram N-oxide
CID 10068142
Desmethylcitalopram
CID 162180
(-)-Citalopram
CID 6101829
Desmethylescitalopram
CID 11255350
Citalopram aldehyde
CID 9944000
Citalopram Carboxaldehyde
CID 9883857
[3H]-Citalopram
CID 53325928
5-Dimethylaminobutyryl citalopram
CID 56643874

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide (CID 10268739) is 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide is CN(C)C(=O)CCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide?
The InChIKey is DIUGQEJXOYQFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-23(2)19(24)9-10-20(16-4-6-17(21)7-5-16)18-8-3-14(12-22)11-15(18)13-25-20/h3-8,11H,9-10,13H2,1-2H3.
What are the key properties of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide?
3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide has a molecular weight of 338.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 10268739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).