4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide

C19H17FN2O2 — CID 142069087

IUPAC4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide
SMILESN#Cc1ccc2c(c1)COC2(CCCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O2/c20-16-6-4-15(5-7-16)19(9-1-2-18(22)23)17-8-3-13(11-21)10-14(17)12-24-19/h3-8,10H,1-2,9,12H2,(H2,22,23)
InChIKeyABVGALNHNRSYLE-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.13
Rot. Bonds5

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

4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide (PubChem CID 142069087) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide.

Molecular Properties

Compound Name4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide
PubChem CID142069087
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide
SMILESN#Cc1ccc2c(c1)COC2(CCCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O2/c20-16-6-4-15(5-7-16)19(9-1-2-18(22)23)17-8-3-13(11-21)10-14(17)12-24-19/h3-8,10H,1-2,9,12H2,(H2,22,23)
InChIKeyABVGALNHNRSYLE-UHFFFAOYSA-N
XLogP3.13
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Didesmethylcitalopram
CID 162976
Citalopram aldehyde
CID 9944000
Didesmethylescitalopram
CID 40582667
5-Cyano-1-(4-fluorophenyl)-1,3-dihydro-1-isobenzofuranbutanoic acid
CID 71587640
3-(5-cyano-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropanamide
CID 10268739
Citalopram, bis-nor, acetyl
CID 527093
3-(5-cyano-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-2-fluoro-N,N-dimethylpropanamide
CID 135391092
(1S)-1-(4-fluorophenyl)-1-(3-oxopropyl)-3H-2-benzofuran-5-carbonitrile
CID 11162230
3-(3-Aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 17904254
1-[2-(Ethoxycarbonyl)ethyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile
CID 22561311
1-(4-Fluorophenyl)-1-formyl-1,3-dihydro-5-isobenzofurancarbonitrile
CID 22561313
(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 40582662

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide?
The IUPAC name of 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide (CID 142069087) is 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide.
What is the SMILES notation for 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide?
The canonical SMILES for 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide is N#Cc1ccc2c(c1)COC2(CCCC(N)=O)c1ccc(F)cc1.
What is the InChIKey of 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide?
The InChIKey is ABVGALNHNRSYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2/c20-16-6-4-15(5-7-16)19(9-1-2-18(22)23)17-8-3-13(11-21)10-14(17)12-24-19/h3-8,10H,1-2,9,12H2,(H2,22,23).
What are the key properties of 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide?
4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide has a molecular weight of 324.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanamide is sourced from PubChem (CID 142069087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).