5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile

C19H17FN2O — CID 118459250

IUPAC5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile
SMILESCCCc1ccc(NCc2ccc3oc(C#N)cc3c2)cc1F
InChIInChI=1S/C19H17FN2O/c1-2-3-14-5-6-16(10-18(14)20)22-12-13-4-7-19-15(8-13)9-17(11-21)23-19/h4-10,22H,2-3,12H2,1H3
InChIKeyCDYIOUKJPNEACU-UHFFFAOYSA-N
MW308.36 g/mol
LogP5.01
Rot. Bonds5

About 5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile

5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile (PubChem CID 118459250) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile
PubChem CID118459250
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile
SMILESCCCc1ccc(NCc2ccc3oc(C#N)cc3c2)cc1F
InChIInChI=1S/C19H17FN2O/c1-2-3-14-5-6-16(10-18(14)20)22-12-13-4-7-19-15(8-13)9-17(11-21)23-19/h4-10,22H,2-3,12H2,1H3
InChIKeyCDYIOUKJPNEACU-UHFFFAOYSA-N
XLogP5.01
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-propyl-1-benzofuran-2-carbonitrile
CID 62550129
3-chloro-4-propyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]aniline
CID 118452471
2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile
CID 107936086
4-chloro-3-propyl-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]methyl]aniline
CID 118452539
4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209
4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline
CID 132991407
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 22112379
5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile
CID 113481534
4-[(4-bromophenyl)methylamino]-2-fluorobenzonitrile
CID 115367079

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile?
The IUPAC name of 5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile (CID 118459250) is 5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile?
The canonical SMILES for 5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile is CCCc1ccc(NCc2ccc3oc(C#N)cc3c2)cc1F.
What is the InChIKey of 5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile?
The InChIKey is CDYIOUKJPNEACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O/c1-2-3-14-5-6-16(10-18(14)20)22-12-13-4-7-19-15(8-13)9-17(11-21)23-19/h4-10,22H,2-3,12H2,1H3.
What are the key properties of 5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile?
5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile has a molecular weight of 308.36 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-propylanilino)methyl]-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 118459250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).