[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid

C19H20FN2O4P — CID 58600286

IUPAC[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid
SMILESCN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)P(=O)(O)O
InChIInChI=1S/C19H20FN2O4P/c1-22(27(23,24)25)10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-26-19/h3-8,11H,2,9-10,13H2,1H3,(H2,23,24,25)
InChIKeySNALGJFBPDXURR-UHFFFAOYSA-N
MW390.35 g/mol
LogP3.28
Rot. Bonds6

About [3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid

[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid (PubChem CID 58600286) has the molecular formula C19H20FN2O4P and a molecular weight of 390.35 g/mol. Its IUPAC name is [3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid.

Molecular Properties

Compound Name[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid
PubChem CID58600286
Molecular FormulaC19H20FN2O4P
Molecular Weight390.35 g/mol
Exact Mass390.11
IUPAC Name[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid
SMILESCN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)P(=O)(O)O
InChIInChI=1S/C19H20FN2O4P/c1-22(27(23,24)25)10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-26-19/h3-8,11H,2,9-10,13H2,1H3,(H2,23,24,25)
InChIKeySNALGJFBPDXURR-UHFFFAOYSA-N
XLogP3.28
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 175400257
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide
CID 67107999
(1S)-1-(4-fluorophenyl)-1-[3-[methyl(trideuterio(111C)methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 11267365
tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate
CID 56950404
ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate
CID 71277304
4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid
CID 71587640
(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
CID 71316005
3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate
CID 158647530
4-(2-aminoethyl)phenol;1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 11374626
1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 118461285
1-(4-fluorophenyl)-1-[3-[methyl(quinolin-4-ylmethyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 72793661
1-[3-[2,3-dihydro-1,4-benzodioxin-5-ylmethyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
CID 18382399

Frequently Asked Questions

What is the IUPAC name of [3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid?
The IUPAC name of [3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid (CID 58600286) is [3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid.
What is the SMILES notation for [3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid?
The canonical SMILES for [3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid is CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)P(=O)(O)O.
What is the InChIKey of [3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid?
The InChIKey is SNALGJFBPDXURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN2O4P/c1-22(27(23,24)25)10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-26-19/h3-8,11H,2,9-10,13H2,1H3,(H2,23,24,25).
What are the key properties of [3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid?
[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid has a molecular weight of 390.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 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]propyl-methylamino]phosphonic acid is sourced from PubChem (CID 58600286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).