3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile

C17H13BrFNO — CID 132576526

IUPAC3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile
SMILESN#CCCC1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIInChI=1S/C17H13BrFNO/c18-14-4-7-16-12(10-14)11-21-17(16,8-1-9-20)13-2-5-15(19)6-3-13/h2-7,10H,1,8,11H2
InChIKeySHXDZMHTRNFTRK-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.67
Rot. Bonds3

About 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile

3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile (PubChem CID 132576526) has the molecular formula C17H13BrFNO and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile
PubChem CID132576526
Molecular FormulaC17H13BrFNO
Molecular Weight346.20 g/mol
Exact Mass345.02
IUPAC Name3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile
SMILESN#CCCC1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIInChI=1S/C17H13BrFNO/c18-14-4-7-16-12(10-14)11-21-17(16,8-1-9-20)13-2-5-15(19)6-3-13/h2-7,10H,1,8,11H2
InChIKeySHXDZMHTRNFTRK-UHFFFAOYSA-N
XLogP4.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-(+)-3-(5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 10156486
(R)-(-)-3-(5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 10134235
1-(4'-Fluorophenyl)-1-(3-dimethylaminopropyl)-5-bromophthalane
CID 10150457
6-Bromo-1,1-dimethyl-1,3-dihydro-2-benzofuran
CID 57803842
5-Bromo-1,1-dimethyl-1,3-dihydro-2-benzofuran
CID 68488208
(1S)-5-bromo-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 29922586
3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile
CID 132576520
5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran
CID 11323819
3-(4-fluorophenyl)-3-(3-iodopropyl)-1H-2-benzofuran-1-carbonitrile
CID 54450084
1-(4-fluorophenyl)-3H-2-benzofuran-1-carbonitrile
CID 57298186
3-[5-bromo-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 69964077
5-Bromo-4-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 70120162

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile?
The IUPAC name of 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile (CID 132576526) is 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile?
The canonical SMILES for 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile is N#CCCC1(c2ccc(F)cc2)OCc2cc(Br)ccc21.
What is the InChIKey of 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile?
The InChIKey is SHXDZMHTRNFTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO/c18-14-4-7-16-12(10-14)11-21-17(16,8-1-9-20)13-2-5-15(19)6-3-13/h2-7,10H,1,8,11H2.
What are the key properties of 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile?
3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile has a molecular weight of 346.20 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile is sourced from PubChem (CID 132576526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).