3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile

C17H12FNO2 — CID 62201071

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)CCO2)c1ccc(F)cc1
InChIInChI=1S/C17H12FNO2/c18-14-4-1-11(2-5-14)15(10-19)17(20)13-3-6-16-12(9-13)7-8-21-16/h1-6,9,15H,7-8H2
InChIKeyHPQJHEXYCRFISP-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.25
Rot. Bonds3

About 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile

3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile (PubChem CID 62201071) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
PubChem CID62201071
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)CCO2)c1ccc(F)cc1
InChIInChI=1S/C17H12FNO2/c18-14-4-1-11(2-5-14)15(10-19)17(20)13-3-6-16-12(9-13)7-8-21-16/h1-6,9,15H,7-8H2
InChIKeyHPQJHEXYCRFISP-UHFFFAOYSA-N
XLogP3.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanenitrile
CID 62200890
3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile
CID 60977430
N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 97237214
2-cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethanone
CID 103456024
2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid
CID 116920551
N-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160691
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
2-(4-fluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43156952
2,3-dihydro-1-benzofuran-5-yl-(4-fluoro-2,6-dimethylphenyl)methanone
CID 106877027
(2-chloro-4-fluorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43160534
1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridin-4-ylpropan-1-one
CID 66471641
3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334247

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile (CID 62201071) is 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc2c(c1)CCO2)c1ccc(F)cc1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is HPQJHEXYCRFISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2/c18-14-4-1-11(2-5-14)15(10-19)17(20)13-3-6-16-12(9-13)7-8-21-16/h1-6,9,15H,7-8H2.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile?
3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 281.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 62201071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).