(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride

C18H18ClFN2O — CID 71316005

IUPAC(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CO[C@]2(CCCN)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O.ClH/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18;/h2-7,10H,1,8-9,12,20H2;1H/t18-;/m1./s1
InChIKeyZPPDJHFUISDGTP-GMUIIQOCSA-N
MW332.81 g/mol
LogP3.63
Rot. Bonds4

About (1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride

(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride (PubChem CID 71316005) has the molecular formula C18H18ClFN2O and a molecular weight of 332.81 g/mol. Its IUPAC name is (1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
PubChem CID71316005
Molecular FormulaC18H18ClFN2O
Molecular Weight332.81 g/mol
Exact Mass332.11
IUPAC Name(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CO[C@]2(CCCN)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O.ClH/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18;/h2-7,10H,1,8-9,12,20H2;1H/t18-;/m1./s1
InChIKeyZPPDJHFUISDGTP-GMUIIQOCSA-N
XLogP3.63
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid
CID 71587640
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
carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 175400257
chloromethyl-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-dimethylazanium chloride
CID 175673504
4-(2-aminoethyl)phenol;1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 11374626
2-[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propylamino]acetic acid
CID 11210419
[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid
CID 58600286
3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylselanium;trifluoromethanesulfonate
CID 158647530
ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate
CID 71277304
tert-butyl N-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl]-N-methylcarbamate
CID 56950404
(2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile
CID 86595686

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride?
The IUPAC name of (1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride (CID 71316005) is (1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride.
What is the SMILES notation for (1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride?
The canonical SMILES for (1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride is Cl.N#Cc1ccc2c(c1)CO[C@]2(CCCN)c1ccc(F)cc1.
What is the InChIKey of (1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride?
The InChIKey is ZPPDJHFUISDGTP-GMUIIQOCSA-N. The full InChI is InChI=1S/C18H17FN2O.ClH/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18;/h2-7,10H,1,8-9,12,20H2;1H/t18-;/m1./s1.
What are the key properties of (1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride?
(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride has a molecular weight of 332.81 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride is sourced from PubChem (CID 71316005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).