1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

C20H21FN2O — CID 68548553

IUPAC1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESCN(C)CCCC1OC(c2ccc(F)cc2)c2cc(C#N)ccc21
InChIInChI=1S/C20H21FN2O/c1-23(2)11-3-4-19-17-10-5-14(13-22)12-18(17)20(24-19)15-6-8-16(21)9-7-15/h5-10,12,19-20H,3-4,11H2,1-2H3
InChIKeyCKSQACKIQPHSON-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.20
Rot. Bonds5

About 1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile (PubChem CID 68548553) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
PubChem CID68548553
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESCN(C)CCCC1OC(c2ccc(F)cc2)c2cc(C#N)ccc21
InChIInChI=1S/C20H21FN2O/c1-23(2)11-3-4-19-17-10-5-14(13-22)12-18(17)20(24-19)15-6-8-16(21)9-7-15/h5-10,12,19-20H,3-4,11H2,1-2H3
InChIKeyCKSQACKIQPHSON-UHFFFAOYSA-N
XLogP4.20
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile (CID 68548553) is 1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile is CN(C)CCCC1OC(c2ccc(F)cc2)c2cc(C#N)ccc21.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The InChIKey is CKSQACKIQPHSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-23(2)11-3-4-19-17-10-5-14(13-22)12-18(17)20(24-19)15-6-8-16(21)9-7-15/h5-10,12,19-20H,3-4,11H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile has a molecular weight of 324.40 g/mol, XLogP of 4.20, 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]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 68548553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).