1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

C20H20F2N2O — CID 135391129

IUPAC1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCN(C)CC(F)CC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H20F2N2O/c1-24(2)12-18(22)10-20(16-4-6-17(21)7-5-16)19-8-3-14(11-23)9-15(19)13-25-20/h3-9,18H,10,12-13H2,1-2H3
InChIKeyFJOKOQIXALYDFV-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.76
Rot. Bonds5

About 1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 135391129) has the molecular formula C20H20F2N2O and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID135391129
Molecular FormulaC20H20F2N2O
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILESCN(C)CC(F)CC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H20F2N2O/c1-24(2)12-18(22)10-20(16-4-6-17(21)7-5-16)19-8-3-14(11-23)9-15(19)13-25-20/h3-9,18H,10,12-13H2,1-2H3
InChIKeyFJOKOQIXALYDFV-UHFFFAOYSA-N
XLogP3.76
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile (CID 135391129) is 1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is CN(C)CC(F)CC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of 1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is FJOKOQIXALYDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O/c1-24(2)12-18(22)10-20(16-4-6-17(21)7-5-16)19-8-3-14(11-23)9-15(19)13-25-20/h3-9,18H,10,12-13H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile?
1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 342.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2-fluoropropyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 135391129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).