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

C18H16FNO — CID 57180293

IUPAC1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESCCCC1OC(c2ccc(F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C18H16FNO/c1-2-3-17-16-10-12(11-20)4-9-15(16)18(21-17)13-5-7-14(19)8-6-13/h4-10,17-18H,2-3H2,1H3
InChIKeyUXQNFBYUTKVWCP-UHFFFAOYSA-N
MW281.33 g/mol
LogP4.66
Rot. Bonds3

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

1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile (PubChem CID 57180293) has the molecular formula C18H16FNO and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile
PubChem CID57180293
Molecular FormulaC18H16FNO
Molecular Weight281.33 g/mol
Exact Mass281.12
IUPAC Name1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESCCCC1OC(c2ccc(F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C18H16FNO/c1-2-3-17-16-10-12(11-20)4-9-15(16)18(21-17)13-5-7-14(19)8-6-13/h4-10,17-18H,2-3H2,1H3
InChIKeyUXQNFBYUTKVWCP-UHFFFAOYSA-N
XLogP4.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Escitalopram
CID 146570
Citalopram
CID 2771
Citalopram Hydrobromide
CID 77995
Didesmethylcitalopram
CID 162976
Citalopram N-oxide
CID 10068142
Desmethylcitalopram
CID 162180
(-)-Citalopram
CID 6101829
Desmethylescitalopram
CID 11255350
1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile
CID 9856159
Citalopram aldehyde
CID 9944000
Didesmethylescitalopram
CID 40582667
[3H]-Citalopram
CID 53325928

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile (CID 57180293) is 1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile is CCCC1OC(c2ccc(F)cc2)c2ccc(C#N)cc21.
What is the InChIKey of 1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile?
The InChIKey is UXQNFBYUTKVWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO/c1-2-3-17-16-10-12(11-20)4-9-15(16)18(21-17)13-5-7-14(19)8-6-13/h4-10,17-18H,2-3H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile?
1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile has a molecular weight of 281.33 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-propyl-1,3-dihydro-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 57180293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).