3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile

C17H14FNO — CID 132576520

IUPAC3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile
SMILESN#CCCC1(c2ccc(F)cc2)OCc2ccccc21
InChIInChI=1S/C17H14FNO/c18-15-8-6-14(7-9-15)17(10-3-11-19)16-5-2-1-4-13(16)12-20-17/h1-2,4-9H,3,10,12H2
InChIKeyVWAMXHZSWRPLMT-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.90
Rot. Bonds3

About 3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile

3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile (PubChem CID 132576520) has the molecular formula C17H14FNO and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile
PubChem CID132576520
Molecular FormulaC17H14FNO
Molecular Weight267.30 g/mol
Exact Mass267.11
IUPAC Name3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile
SMILESN#CCCC1(c2ccc(F)cc2)OCc2ccccc21
InChIInChI=1S/C17H14FNO/c18-15-8-6-14(7-9-15)17(10-3-11-19)16-5-2-1-4-13(16)12-20-17/h1-2,4-9H,3,10,12H2
InChIKeyVWAMXHZSWRPLMT-UHFFFAOYSA-N
XLogP3.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Escitalopram
CID 146570
Citalopram
CID 2771
Didesmethylcitalopram
CID 162976
(-)-Citalopram
CID 6101829
1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile
CID 9856159
Citalopram aldehyde
CID 9944000
Didesmethylescitalopram
CID 40582667
[3H]-Citalopram
CID 53325928
Citalopram-d6
CID 45038689
2,2-Bis(4-fluorophenyl)tetrahydrofuran
CID 96739
3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 9971966
2-(4-Fluorophenyl)tetrahydro-2-phenylfuran
CID 3019788

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile?
The IUPAC name of 3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile (CID 132576520) is 3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile?
The canonical SMILES for 3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile is N#CCCC1(c2ccc(F)cc2)OCc2ccccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile?
The InChIKey is VWAMXHZSWRPLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO/c18-15-8-6-14(7-9-15)17(10-3-11-19)16-5-2-1-4-13(16)12-20-17/h1-2,4-9H,3,10,12H2.
What are the key properties of 3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile?
3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile has a molecular weight of 267.30 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile is sourced from PubChem (CID 132576520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).