1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide

C20H22BrFN2O — CID 67107999

IUPAC1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.[Br-].[H+]
InChIInChI=1S/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H
InChIKeyWIHMBLDNRMIGDW-UHFFFAOYSA-N
MW405.31 g/mol
LogP0.93
Rot. Bonds5

About 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide (PubChem CID 67107999) has the molecular formula C20H22BrFN2O and a molecular weight of 405.31 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide
PubChem CID67107999
Molecular FormulaC20H22BrFN2O
Molecular Weight405.31 g/mol
Exact Mass404.09
IUPAC Name1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.[Br-].[H+]
InChIInChI=1S/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H
InChIKeyWIHMBLDNRMIGDW-UHFFFAOYSA-N
XLogP0.93
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(4-fluorophenyl)-1-[3-[methyl(trideuterio(111C)methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 11267365
carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 175400257
4-(2-aminoethyl)phenol;1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 11374626
[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid
CID 58600286
(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide
CID 76962034
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride
CID 57359137
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride
CID 71732143
1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 118461285
(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
CID 71316005
1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid
CID 46781134
tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate
CID 56950404
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;N,N-dimethyl-1-(1-phenyl-3H-2-benzofuran-1-yl)propan-1-amine
CID 70050433

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide?
The IUPAC name of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide (CID 67107999) is 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.[Br-].[H+].
What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide?
The InChIKey is WIHMBLDNRMIGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H.
What are the key properties of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide?
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide has a molecular weight of 405.31 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide is sourced from PubChem (CID 67107999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).